N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine

C16H25N3O2 — CID 65074617

IUPACN-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
SMILESCCCN1CCCC(Nc2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C16H25N3O2/c1-3-10-18-11-5-6-14(9-12-18)17-15-7-4-8-16(13(15)2)19(20)21/h4,7-8,14,17H,3,5-6,9-12H2,1-2H3
InChIKeyGRNRFCQFXBBDRT-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.58
Rot. Bonds5

About N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine

N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine (PubChem CID 65074617) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
PubChem CID65074617
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
SMILESCCCN1CCCC(Nc2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C16H25N3O2/c1-3-10-18-11-5-6-14(9-12-18)17-15-7-4-8-16(13(15)2)19(20)21/h4,7-8,14,17H,3,5-6,9-12H2,1-2H3
InChIKeyGRNRFCQFXBBDRT-UHFFFAOYSA-N
XLogP3.58
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-fluoro-2-methylphenyl)-1-propylazepan-4-amine
CID 65073245
N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086869
N-(2-methyl-3-pyridinyl)-1-propylazepan-4-amine
CID 79041986
N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62098256
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434
2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 104717791
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
N-(2,4-difluoro-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 43725113
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine (CID 65074617) is N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine is CCCN1CCCC(Nc2cccc([N+](=O)[O-])c2C)CC1.
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine?
The InChIKey is GRNRFCQFXBBDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-10-18-11-5-6-14(9-12-18)17-15-7-4-8-16(13(15)2)19(20)21/h4,7-8,14,17H,3,5-6,9-12H2,1-2H3.
What are the key properties of N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine?
N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine has a molecular weight of 291.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine is sourced from PubChem (CID 65074617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).