N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine

C14H25N5O2 — CID 18095649

IUPACN-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCN(C)C1(CNc2c([N+](=O)[O-])ncn2C)CCCCCC1
InChIInChI=1S/C14H25N5O2/c1-17(2)14(8-6-4-5-7-9-14)10-15-12-13(19(20)21)16-11-18(12)3/h11,15H,4-10H2,1-3H3
InChIKeyYHNIUOCAYBDPEB-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.39
Rot. Bonds5

About N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine

N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 18095649) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID18095649
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC NameN-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCN(C)C1(CNc2c([N+](=O)[O-])ncn2C)CCCCCC1
InChIInChI=1S/C14H25N5O2/c1-17(2)14(8-6-4-5-7-9-14)10-15-12-13(19(20)21)16-11-18(12)3/h11,15H,4-10H2,1-3H3
InChIKeyYHNIUOCAYBDPEB-UHFFFAOYSA-N
XLogP2.39
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.39
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-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine (CID 18095649) is N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine is CN(C)C1(CNc2c([N+](=O)[O-])ncn2C)CCCCCC1.
What is the InChIKey of N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is YHNIUOCAYBDPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-17(2)14(8-6-4-5-7-9-14)10-15-12-13(19(20)21)16-11-18(12)3/h11,15H,4-10H2,1-3H3.
What are the key properties of N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 295.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 18095649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).