(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine

C15H14Cl2N2O2 — CID 81370984

IUPAC(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
SMILESC[C@H](NCc1c(Cl)cccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2/c1-10(11-4-2-5-12(16)8-11)18-9-13-14(17)6-3-7-15(13)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyWHJBMCSULVILMV-JTQLQIEISA-N
MW325.19 g/mol
LogP4.75
Rot. Bonds5

About (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine

(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine (PubChem CID 81370984) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.19 g/mol. Its IUPAC name is (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
PubChem CID81370984
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.19 g/mol
Exact Mass324.04
IUPAC Name(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
SMILESC[C@H](NCc1c(Cl)cccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2/c1-10(11-4-2-5-12(16)8-11)18-9-13-14(17)6-3-7-15(13)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyWHJBMCSULVILMV-JTQLQIEISA-N
XLogP4.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 54.75
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

(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 63747162
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049187
N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine
CID 113466505
N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 104591411
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine (CID 81370984) is (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine is C[C@H](NCc1c(Cl)cccc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine?
The InChIKey is WHJBMCSULVILMV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c1-10(11-4-2-5-12(16)8-11)18-9-13-14(17)6-3-7-15(13)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine?
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine has a molecular weight of 325.19 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine is sourced from PubChem (CID 81370984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).