N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine

C16H17ClN2O2 — CID 104591411

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine
SMILESCC(CNCc1c(Cl)cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17ClN2O2/c1-12(13-6-3-2-4-7-13)10-18-11-14-15(17)8-5-9-16(14)19(20)21/h2-9,12,18H,10-11H2,1H3
InChIKeyJMMNHDARLLTDSQ-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.14
Rot. Bonds6

About N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine

N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine (PubChem CID 104591411) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine
PubChem CID104591411
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine
SMILESCC(CNCc1c(Cl)cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17ClN2O2/c1-12(13-6-3-2-4-7-13)10-18-11-14-15(17)8-5-9-16(14)19(20)21/h2-9,12,18H,10-11H2,1H3
InChIKeyJMMNHDARLLTDSQ-UHFFFAOYSA-N
XLogP4.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.14
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'}

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Related Compounds

N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
N-[(2-chloro-6-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 63746803
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049187
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79357939
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine (CID 104591411) is N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine is CC(CNCc1c(Cl)cccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine?
The InChIKey is JMMNHDARLLTDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-12(13-6-3-2-4-7-13)10-18-11-14-15(17)8-5-9-16(14)19(20)21/h2-9,12,18H,10-11H2,1H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine?
N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine has a molecular weight of 304.78 g/mol, XLogP of 4.14, 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-phenylpropan-1-amine is sourced from PubChem (CID 104591411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).