N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine

C15H21ClN2O2 — CID 63745632

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNCCC1CCCCC1
InChIInChI=1S/C15H21ClN2O2/c16-14-7-4-8-15(18(19)20)13(14)11-17-10-9-12-5-2-1-3-6-12/h4,7-8,12,17H,1-3,5-6,9-11H2
InChIKeyCFZNSWYSNNZZPA-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.31
Rot. Bonds6

About N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine

N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine (PubChem CID 63745632) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
PubChem CID63745632
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNCCC1CCCCC1
InChIInChI=1S/C15H21ClN2O2/c16-14-7-4-8-15(18(19)20)13(14)11-17-10-9-12-5-2-1-3-6-12/h4,7-8,12,17H,1-3,5-6,9-11H2
InChIKeyCFZNSWYSNNZZPA-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'}

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Related Compounds

N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349447
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659
N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038565
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 63827170
1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65111747

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine (CID 63745632) is N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine is O=[N+]([O-])c1cccc(Cl)c1CNCCC1CCCCC1.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine?
The InChIKey is CFZNSWYSNNZZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c16-14-7-4-8-15(18(19)20)13(14)11-17-10-9-12-5-2-1-3-6-12/h4,7-8,12,17H,1-3,5-6,9-11H2.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine?
N-[(2-chloro-6-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-6-nitrophenyl)methyl]-2-cyclohexylethanamine is sourced from PubChem (CID 63745632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).