N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine

C12H21N5O2 — CID 32878153

IUPACN-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCCN1CCCCCC1
InChIInChI=1S/C12H21N5O2/c1-15-10-14-12(17(18)19)11(15)13-6-9-16-7-4-2-3-5-8-16/h10,13H,2-9H2,1H3
InChIKeySASVXGKXDBRSDW-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.62
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine

N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 32878153) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID32878153
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCCN1CCCCCC1
InChIInChI=1S/C12H21N5O2/c1-15-10-14-12(17(18)19)11(15)13-6-9-16-7-4-2-3-5-8-16/h10,13H,2-9H2,1H3
InChIKeySASVXGKXDBRSDW-UHFFFAOYSA-N
XLogP1.62
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine
CID 31657542
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 15384546
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
N-[(1-ethylcyclopropyl)methyl]-3-methyl-5-nitroimidazol-4-amine
CID 103736751
ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate
CID 47439641
N-(3-methyl-5-nitroimidazol-4-yl)-1-propylpiperidin-4-amine
CID 18095690
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883656
N-(2-cyclopropylpropyl)-3-methyl-5-nitroimidazol-4-amine
CID 115591461

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine (CID 32878153) is N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCCN1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is SASVXGKXDBRSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-15-10-14-12(17(18)19)11(15)13-6-9-16-7-4-2-3-5-8-16/h10,13H,2-9H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 267.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 32878153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).