(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine

C15H15ClN2O2 — CID 78953005

IUPAC(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
SMILESC[C@@H](NCc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C15H15ClN2O2/c1-11(12-5-3-2-4-6-12)17-10-13-7-8-14(18(19)20)9-15(13)16/h2-9,11,17H,10H2,1H3/t11-/m1/s1
InChIKeySMPGMZOLXTWJCF-LLVKDONJSA-N
MW290.75 g/mol
LogP4.10
Rot. Bonds5

About (1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine

(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine (PubChem CID 78953005) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
PubChem CID78953005
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
SMILESC[C@@H](NCc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C15H15ClN2O2/c1-11(12-5-3-2-4-6-12)17-10-13-7-8-14(18(19)20)9-15(13)16/h2-9,11,17H,10H2,1H3/t11-/m1/s1
InChIKeySMPGMZOLXTWJCF-LLVKDONJSA-N
XLogP4.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.10
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

(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81350231
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43462339
N-[(2-chlorophenyl)methyl]-1-phenylethanamine
CID 2757411
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60942332
N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 55121818
(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81405020

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine?
The IUPAC name of (1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine (CID 78953005) is (1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine?
The canonical SMILES for (1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine is C[C@@H](NCc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of (1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine?
The InChIKey is SMPGMZOLXTWJCF-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-11(12-5-3-2-4-6-12)17-10-13-7-8-14(18(19)20)9-15(13)16/h2-9,11,17H,10H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine?
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine has a molecular weight of 290.75 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 78953005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).