N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate

C25H38Br2N4O2 — CID 123963452

IUPACN-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate
SMILESCCCN(CCc1ccc(Br)nc1)C(=O)OC(C)(C)C.CCCNCCc1ccc(Br)nc1
InChIInChI=1S/C15H23BrN2O2.C10H15BrN2/c1-5-9-18(14(19)20-15(2,3)4)10-8-12-6-7-13(16)17-11-12;1-2-6-12-7-5-9-3-4-10(11)13-8-9/h6-7,11H,5,8-10H2,1-4H3;3-4,8,12H,2,5-7H2,1H3
InChIKeyUGGHPVNHCIWASX-UHFFFAOYSA-N
MW586.41 g/mol
LogP6.42
Rot. Bonds10

About N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate

N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate (PubChem CID 123963452) has the molecular formula C25H38Br2N4O2 and a molecular weight of 586.41 g/mol. Its IUPAC name is N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate.

Molecular Properties

Compound NameN-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate
PubChem CID123963452
Molecular FormulaC25H38Br2N4O2
Molecular Weight586.41 g/mol
Exact Mass584.14
IUPAC NameN-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate
SMILESCCCN(CCc1ccc(Br)nc1)C(=O)OC(C)(C)C.CCCNCCc1ccc(Br)nc1
InChIInChI=1S/C15H23BrN2O2.C10H15BrN2/c1-5-9-18(14(19)20-15(2,3)4)10-8-12-6-7-13(16)17-11-12;1-2-6-12-7-5-9-3-4-10(11)13-8-9/h6-7,11H,5,8-10H2,1-4H3;3-4,8,12H,2,5-7H2,1H3
InChIKeyUGGHPVNHCIWASX-UHFFFAOYSA-N
XLogP6.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.41
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(N-BOC-aminomethyl)-5-bromopyridine
CID 46739290
tert-Butyl 4-((pyridin-4-ylmethyl)amino)piperidine-1-carboxylate
CID 2761047
1-Boc-4-[(pyridin-3-ylmethyl)amino]piperidine
CID 2761049
Tert-butyl 3-(pyridin-3-yl)piperazine-1-carboxylate
CID 4990080
rac-tert-butyl N-((1R,2S)-2-(6-bromopyridin-3-yl)cyclopropyl)carbamate
CID 86691195
tert-butyl N-[2-(2-bromopyridin-4-yl)ethyl]carbamate
CID 165935017
Tert-butyl ((1-(pyridin-3-ylmethyl)piperidin-2-yl)methyl)carbamate
CID 53575250
Tert-butyl ((1-(pyridin-4-ylmethyl)piperidin-2-yl)methyl)carbamate
CID 60344192
1-Boc-3-N-(Pyridin-4-ylmethyl)-amino-piperidine
CID 44891233
Tert-butyl 3-(pyridin-4-yl)piperazine-1-carboxylate
CID 72210365
tert-Butyl (3-(pyridin-4-yl)propyl)carbamate
CID 70282888
tert-Butyl (R)-3-(pyridin-4-yl)piperazine-1-carboxylate
CID 72210367

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate?
The IUPAC name of N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate (CID 123963452) is N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate.
What is the SMILES notation for N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate?
The canonical SMILES for N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate is CCCN(CCc1ccc(Br)nc1)C(=O)OC(C)(C)C.CCCNCCc1ccc(Br)nc1.
What is the InChIKey of N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate?
The InChIKey is UGGHPVNHCIWASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2.C10H15BrN2/c1-5-9-18(14(19)20-15(2,3)4)10-8-12-6-7-13(16)17-11-12;1-2-6-12-7-5-9-3-4-10(11)13-8-9/h6-7,11H,5,8-10H2,1-4H3;3-4,8,12H,2,5-7H2,1H3.
What are the key properties of N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate?
N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate has a molecular weight of 586.41 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate is sourced from PubChem (CID 123963452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).