(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine

C16H17ClN2O2 — CID 115558198

IUPAC(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
SMILESCc1cccc([C@@H](C)NCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17ClN2O2/c1-11-4-3-5-14(8-11)12(2)18-10-13-6-7-15(17)16(9-13)19(20)21/h3-9,12,18H,10H2,1-2H3/t12-/m1/s1
InChIKeyKXJLHFMFZPTHTG-GFCCVEGCSA-N
MW304.78 g/mol
LogP4.41
Rot. Bonds5

About (1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine

(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine (PubChem CID 115558198) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
PubChem CID115558198
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
SMILESCc1cccc([C@@H](C)NCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17ClN2O2/c1-11-4-3-5-14(8-11)12(2)18-10-13-6-7-15(17)16(9-13)19(20)21/h3-9,12,18H,10H2,1-2H3/t12-/m1/s1
InChIKeyKXJLHFMFZPTHTG-GFCCVEGCSA-N
XLogP4.41
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.41
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

1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
(1R)-N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363703
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
N-[(4-chloro-3-nitrophenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 51203985
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 83232262
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
(1R)-1-(3-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81363211
(1S)-N-[(3,5-dichlorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363727
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 43079998

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine?
The IUPAC name of (1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine (CID 115558198) is (1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine?
The canonical SMILES for (1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine is Cc1cccc([C@@H](C)NCc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine?
The InChIKey is KXJLHFMFZPTHTG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-11-4-3-5-14(8-11)12(2)18-10-13-6-7-15(17)16(9-13)19(20)21/h3-9,12,18H,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine?
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine has a molecular weight of 304.78 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine is sourced from PubChem (CID 115558198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).