(1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine

C13H13ClN2O2S — CID 103578114

IUPAC(1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
SMILESC[C@@H](NCc1ccc([N+](=O)[O-])s1)c1ccccc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-9(11-4-2-3-5-12(11)14)15-8-10-6-7-13(19-10)16(17)18/h2-7,9,15H,8H2,1H3/t9-/m1/s1
InChIKeyRITBHGMVVLEKMF-SECBINFHSA-N
MW296.78 g/mol
LogP4.16
Rot. Bonds5

About (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine

(1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine (PubChem CID 103578114) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
PubChem CID103578114
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name(1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
SMILESC[C@@H](NCc1ccc([N+](=O)[O-])s1)c1ccccc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-9(11-4-2-3-5-12(11)14)15-8-10-6-7-13(19-10)16(17)18/h2-7,9,15H,8H2,1H3/t9-/m1/s1
InChIKeyRITBHGMVVLEKMF-SECBINFHSA-N
XLogP4.16
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 28649363
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349336
(1R)-1-(2-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81377663
1-(2-chlorophenyl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 54883561
(1R)-N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 28653095
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
1-(2,4-dichlorophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43081434
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 63747162
1-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 22483034
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(4-nitrophenyl)acetamide
CID 9307115
(1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 81378017
1-(2,4-dichlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43080367

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine (CID 103578114) is (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine is C[C@@H](NCc1ccc([N+](=O)[O-])s1)c1ccccc1Cl.
What is the InChIKey of (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
The InChIKey is RITBHGMVVLEKMF-SECBINFHSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-9(11-4-2-3-5-12(11)14)15-8-10-6-7-13(19-10)16(17)18/h2-7,9,15H,8H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine?
(1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine has a molecular weight of 296.78 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 103578114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).