N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine

C14H21N3O2 — CID 107173916

IUPACN-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
SMILESCc1cc([N+](=O)[O-])ccc1N(C)C1CCCNCC1
InChIInChI=1S/C14H21N3O2/c1-11-10-13(17(18)19)5-6-14(11)16(2)12-4-3-8-15-9-7-12/h5-6,10,12,15H,3-4,7-9H2,1-2H3
InChIKeyJDODBUDZNVUCIR-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.48
Rot. Bonds3

About N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine

N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine (PubChem CID 107173916) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine.

Molecular Properties

Compound NameN-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
PubChem CID107173916
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
SMILESCc1cc([N+](=O)[O-])ccc1N(C)C1CCCNCC1
InChIInChI=1S/C14H21N3O2/c1-11-10-13(17(18)19)5-6-14(11)16(2)12-4-3-8-15-9-7-12/h5-6,10,12,15H,3-4,7-9H2,1-2H3
InChIKeyJDODBUDZNVUCIR-UHFFFAOYSA-N
XLogP2.48
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.48
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'}

Analyze N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine
CID 107174295
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
CID 63301746
N-methyl-N-(2-methylphenyl)azepan-4-amine
CID 112690295
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
CID 104974321
N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide
CID 104974655
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
CID 107260569
N-methyl-N-(2-nitrophenyl)piperidin-4-amine
CID 171544363
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
N-(2-chloro-4-nitrophenyl)-N-methylazetidin-3-amine
CID 66181832
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine?
The IUPAC name of N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine (CID 107173916) is N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine.
What is the SMILES notation for N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine?
The canonical SMILES for N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine is Cc1cc([N+](=O)[O-])ccc1N(C)C1CCCNCC1.
What is the InChIKey of N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine?
The InChIKey is JDODBUDZNVUCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11-10-13(17(18)19)5-6-14(11)16(2)12-4-3-8-15-9-7-12/h5-6,10,12,15H,3-4,7-9H2,1-2H3.
What are the key properties of N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine?
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine has a molecular weight of 263.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine is sourced from PubChem (CID 107173916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).