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

C15H27N5O2 — CID 31657542

IUPACN-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCC(C)[C@H](CNc1c([N+](=O)[O-])ncn1C)N1CCCCCC1
InChIInChI=1S/C15H27N5O2/c1-12(2)13(19-8-6-4-5-7-9-19)10-16-14-15(20(21)22)17-11-18(14)3/h11-13,16H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyHXZRAOMIMLBFKW-ZDUSSCGKSA-N
MW309.41 g/mol
LogP2.64
Rot. Bonds6

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

N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 31657542) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID31657542
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC NameN-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCC(C)[C@H](CNc1c([N+](=O)[O-])ncn1C)N1CCCCCC1
InChIInChI=1S/C15H27N5O2/c1-12(2)13(19-8-6-4-5-7-9-19)10-16-14-15(20(21)22)17-11-18(14)3/h11-13,16H,4-10H2,1-3H3/t13-/m0/s1
InChIKeyHXZRAOMIMLBFKW-ZDUSSCGKSA-N
XLogP2.64
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine (CID 31657542) is N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine is CC(C)[C@H](CNc1c([N+](=O)[O-])ncn1C)N1CCCCCC1.
What is the InChIKey of N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is HXZRAOMIMLBFKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27N5O2/c1-12(2)13(19-8-6-4-5-7-9-19)10-16-14-15(20(21)22)17-11-18(14)3/h11-13,16H,4-10H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine?
N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 309.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 31657542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).