1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane

C41H63Br3IN9O2 — CID 162239250

IUPAC1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane
SMILESBrc1ccc(CN2CCNCC2)nc1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1.CC(C)I.CC(C)N1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C15H22BrN3O2.C13H20BrN3.C10H14BrN3.C3H7I/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13;1-11(2)17-7-5-16(6-8-17)10-13-4-3-12(14)9-15-13;11-9-1-2-10(13-7-9)8-14-5-3-12-4-6-14;1-3(2)4/h4-5,10H,6-9,11H2,1-3H3;3-4,9,11H,5-8,10H2,1-2H3;1-2,7,12H,3-6,8H2;3H,1-2H3
InChIKeyZWMCBKXJRGRKKJ-UHFFFAOYSA-N
MW1080.63 g/mol
LogP8.35
Rot. Bonds7

About 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane

1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane (PubChem CID 162239250) has the molecular formula C41H63Br3IN9O2 and a molecular weight of 1080.63 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane
PubChem CID162239250
Molecular FormulaC41H63Br3IN9O2
Molecular Weight1080.63 g/mol
Exact Mass1077.17
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane
SMILESBrc1ccc(CN2CCNCC2)nc1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1.CC(C)I.CC(C)N1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C15H22BrN3O2.C13H20BrN3.C10H14BrN3.C3H7I/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13;1-11(2)17-7-5-16(6-8-17)10-13-4-3-12(14)9-15-13;11-9-1-2-10(13-7-9)8-14-5-3-12-4-6-14;1-3(2)4/h4-5,10H,6-9,11H2,1-3H3;3-4,9,11H,5-8,10H2,1-2H3;1-2,7,12H,3-6,8H2;3H,1-2H3
InChIKeyZWMCBKXJRGRKKJ-UHFFFAOYSA-N
XLogP8.35
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.63
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane with MolForge

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Related Compounds

5-Bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
CID 158058704
3-Bromo-5-methylpyridine;tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-iodo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;3,5-dibromopyridine;ethane;hydron;1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;trimethyl(trifluoromethyl)silane
CID 158092532
tert-Butyl 4-{[(5-bromopyridin-2-yl)methyl]amino}piperidine-1-carboxylate
CID 59718520
tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87689947
tert-butyl N-[(3S)-1-[3-[1-(6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 148903788
tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate
CID 155453217
tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate
CID 155749387
tert-butyl N-[1-(6-iodo-1,5-naphthyridin-3-yl)piperidin-4-yl]-N-methylcarbamate;1-(6-iodo-1,5-naphthyridin-3-yl)-N-methylpiperidin-4-amine;methane
CID 157307701
3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;methane;1-pyridin-3-ylpiperidin-4-amine
CID 157398496
3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 157422728
5-bromo-2-iodopyridine;5-bromo-N-piperidin-4-yl-N-pyridin-3-ylpyridin-2-amine;tert-butyl 4-(pyridin-3-ylamino)piperidine-1-carboxylate;cyclohexanamine;3-iodopyridine;methane;hydrochloride
CID 157439996
2-Bromo-5-methylpyridine;ethyl 4-aminopiperidine-1-carboxylate;ethyl 4-[(5-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate;5-methyl-2-(piperidin-4-ylmethyl)pyridine
CID 157560085

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane (CID 162239250) is 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane is Brc1ccc(CN2CCNCC2)nc1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1.CC(C)I.CC(C)N1CCN(Cc2ccc(Br)cn2)CC1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane?
The InChIKey is ZWMCBKXJRGRKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2.C13H20BrN3.C10H14BrN3.C3H7I/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13;1-11(2)17-7-5-16(6-8-17)10-13-4-3-12(14)9-15-13;11-9-1-2-10(13-7-9)8-14-5-3-12-4-6-14;1-3(2)4/h4-5,10H,6-9,11H2,1-3H3;3-4,9,11H,5-8,10H2,1-2H3;1-2,7,12H,3-6,8H2;3H,1-2H3.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane?
1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane has a molecular weight of 1080.63 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]piperazine;1-[(5-bromo-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;2-iodopropane is sourced from PubChem (CID 162239250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).