N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine

C15H21ClN2O2 — CID 63448659

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCCC2CCCCC2)c1
InChIInChI=1S/C15H21ClN2O2/c16-15-7-6-14(18(19)20)10-13(15)11-17-9-8-12-4-2-1-3-5-12/h6-7,10,12,17H,1-5,8-9,11H2
InChIKeyBVJFDSIGNLGFPW-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.31
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine (PubChem CID 63448659) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
PubChem CID63448659
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCCC2CCCCC2)c1
InChIInChI=1S/C15H21ClN2O2/c16-15-7-6-14(18(19)20)10-13(15)11-17-9-8-12-4-2-1-3-5-12/h6-7,10,12,17H,1-5,8-9,11H2
InChIKeyBVJFDSIGNLGFPW-UHFFFAOYSA-N
XLogP4.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine 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-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
CID 115625936
(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384193
1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene
CID 66321968
N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63745632
2-cyclohexyl-N-[(5-methyl-2-nitrophenyl)methyl]ethanamine
CID 142706093
N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 61058268
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine (CID 63448659) is N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine is O=[N+]([O-])c1ccc(Cl)c(CNCCC2CCCCC2)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine?
The InChIKey is BVJFDSIGNLGFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c16-15-7-6-14(18(19)20)10-13(15)11-17-9-8-12-4-2-1-3-5-12/h6-7,10,12,17H,1-5,8-9,11H2.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine has a molecular weight of 296.80 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine is sourced from PubChem (CID 63448659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).