N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine

C13H19BrN4O2 — CID 79534244

IUPACN-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCN2CCCCCC2)c(Br)c1
InChIInChI=1S/C13H19BrN4O2/c14-12-9-11(18(19)20)10-16-13(12)15-5-8-17-6-3-1-2-4-7-17/h9-10H,1-8H2,(H,15,16)
InChIKeyCKCQXPMKMVVSGE-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.04
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine

N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine (PubChem CID 79534244) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
PubChem CID79534244
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCN2CCCCCC2)c(Br)c1
InChIInChI=1S/C13H19BrN4O2/c14-12-9-11(18(19)20)10-16-13(12)15-5-8-17-6-3-1-2-4-7-17/h9-10H,1-8H2,(H,15,16)
InChIKeyCKCQXPMKMVVSGE-UHFFFAOYSA-N
XLogP3.04
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79534604
3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine
CID 79534895
3-bromo-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine
CID 79531632
3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
CID 79534792
3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908
3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439643
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide
CID 79535237
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83205044

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine (CID 79534244) is N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine is O=[N+]([O-])c1cnc(NCCN2CCCCCC2)c(Br)c1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine?
The InChIKey is CKCQXPMKMVVSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c14-12-9-11(18(19)20)10-16-13(12)15-5-8-17-6-3-1-2-4-7-17/h9-10H,1-8H2,(H,15,16).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine?
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine has a molecular weight of 343.23 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine is sourced from PubChem (CID 79534244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).