5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline

C15H21ClN2O2 — CID 104667823

IUPAC5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC1CCCCCC1
InChIInChI=1S/C15H21ClN2O2/c1-11-8-15(18(19)20)13(16)9-14(11)17-10-12-6-4-2-3-5-7-12/h8-9,12,17H,2-7,10H2,1H3
InChIKeyMBDDZMKCCKEXPQ-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.94
Rot. Bonds4

About 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline

5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline (PubChem CID 104667823) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline
PubChem CID104667823
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC1CCCCCC1
InChIInChI=1S/C15H21ClN2O2/c1-11-8-15(18(19)20)13(16)9-14(11)17-10-12-6-4-2-3-5-7-12/h8-9,12,17H,2-7,10H2,1H3
InChIKeyMBDDZMKCCKEXPQ-UHFFFAOYSA-N
XLogP4.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline 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

5-chloro-2-methyl-N-[(2-methylcyclopentyl)methyl]-4-nitroaniline
CID 107419302
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline
CID 115555745
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
N-(2-cyclohexylethyl)-2,4-dimethyl-5-nitroaniline
CID 104757559
N-(2-butoxyethyl)-5-chloro-2-methyl-4-nitroaniline
CID 115555759
3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
CID 115555993
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline (CID 104667823) is 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NCC1CCCCCC1.
What is the InChIKey of 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline?
The InChIKey is MBDDZMKCCKEXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11-8-15(18(19)20)13(16)9-14(11)17-10-12-6-4-2-3-5-7-12/h8-9,12,17H,2-7,10H2,1H3.
What are the key properties of 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline?
5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline has a molecular weight of 296.80 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline is sourced from PubChem (CID 104667823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).