tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine

C42H63BrN6O4 — CID 158289115

IUPACtert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine
SMILESCC(C)(C)OC(=O)NCc1ccc(Br)nc1.CC(C)(C)OC(=O)NCc1ccc(CC2CCCCC2)nc1.NCc1ccc(CC2CCCCC2)nc1
InChIInChI=1S/C18H28N2O2.C13H20N2.C11H15BrN2O2/c1-18(2,3)22-17(21)20-13-15-9-10-16(19-12-15)11-14-7-5-4-6-8-14;14-9-12-6-7-13(15-10-12)8-11-4-2-1-3-5-11;1-11(2,3)16-10(15)14-7-8-4-5-9(12)13-6-8/h9-10,12,14H,4-8,11,13H2,1-3H3,(H,20,21);6-7,10-11H,1-5,8-9,14H2;4-6H,7H2,1-3H3,(H,14,15)
InChIKeyGLDIRPMPVBKURR-UHFFFAOYSA-N
MW795.91 g/mol
LogP9.76
Rot. Bonds9

About tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine

tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine (PubChem CID 158289115) has the molecular formula C42H63BrN6O4 and a molecular weight of 795.91 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine
PubChem CID158289115
Molecular FormulaC42H63BrN6O4
Molecular Weight795.91 g/mol
Exact Mass794.41
IUPAC Nametert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine
SMILESCC(C)(C)OC(=O)NCc1ccc(Br)nc1.CC(C)(C)OC(=O)NCc1ccc(CC2CCCCC2)nc1.NCc1ccc(CC2CCCCC2)nc1
InChIInChI=1S/C18H28N2O2.C13H20N2.C11H15BrN2O2/c1-18(2,3)22-17(21)20-13-15-9-10-16(19-12-15)11-14-7-5-4-6-8-14;14-9-12-6-7-13(15-10-12)8-11-4-2-1-3-5-11;1-11(2,3)16-10(15)14-7-8-4-5-9(12)13-6-8/h9-10,12,14H,4-8,11,13H2,1-3H3,(H,20,21);6-7,10-11H,1-5,8-9,14H2;4-6H,7H2,1-3H3,(H,14,15)
InChIKeyGLDIRPMPVBKURR-UHFFFAOYSA-N
XLogP9.76
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.91
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185040
Tert-butyl 3-[4-(3-fluoroanilino)-6-pyridin-3-yl-2-pyridinyl]piperidine-1-carboxylate
CID 153615464
tert-butyl (3R,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate
CID 155235172
tert-butyl (3S,4R)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate
CID 155235174
tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate
CID 155235175
tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 155235285
tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylpiperidine-1-carboxylate
CID 155715271
tert-butyl (3S,4S)-4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-methylpiperidine-1-carboxylate
CID 155715296
CID 157898852
CID 157898852
CID 159950153
CID 159950153
tert-butyl N-[(3R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoro-4-phosphanylpiperidin-3-yl]carbamate
CID 164543337
5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate
CID 165109081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine?
The IUPAC name of tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine (CID 158289115) is tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine.
What is the SMILES notation for tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine?
The canonical SMILES for tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine is CC(C)(C)OC(=O)NCc1ccc(Br)nc1.CC(C)(C)OC(=O)NCc1ccc(CC2CCCCC2)nc1.NCc1ccc(CC2CCCCC2)nc1.
What is the InChIKey of tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine?
The InChIKey is GLDIRPMPVBKURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.C13H20N2.C11H15BrN2O2/c1-18(2,3)22-17(21)20-13-15-9-10-16(19-12-15)11-14-7-5-4-6-8-14;14-9-12-6-7-13(15-10-12)8-11-4-2-1-3-5-11;1-11(2,3)16-10(15)14-7-8-4-5-9(12)13-6-8/h9-10,12,14H,4-8,11,13H2,1-3H3,(H,20,21);6-7,10-11H,1-5,8-9,14H2;4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine?
tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine has a molecular weight of 795.91 g/mol, XLogP of 9.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine is sourced from PubChem (CID 158289115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).