(1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine

C19H18N2O2S — CID 124690099

IUPAC(1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine
SMILESC[C@@H](NCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-14(15-5-3-2-4-6-15)20-13-18-11-12-19(24-18)16-7-9-17(10-8-16)21(22)23/h2-12,14,20H,13H2,1H3/t14-/m1/s1
InChIKeyPIUNUZCIZNAJIW-CQSZACIVSA-N
MW338.43 g/mol
LogP5.17
Rot. Bonds6

About (1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine

(1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine (PubChem CID 124690099) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine
PubChem CID124690099
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine
SMILESC[C@@H](NCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-14(15-5-3-2-4-6-15)20-13-18-11-12-19(24-18)16-7-9-17(10-8-16)21(22)23/h2-12,14,20H,13H2,1H3/t14-/m1/s1
InChIKeyPIUNUZCIZNAJIW-CQSZACIVSA-N
XLogP5.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.17
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'}

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Related Compounds

1-phenyl-N-[(5-phenylthiophen-2-yl)methyl]ethanamine
CID 43222571
(1R)-N-[(5-phenylthiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395728
1-phenyl-N-[[5-[(1-phenylethylamino)methyl]thiophen-2-yl]methyl]ethanamine
CID 78022429
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
CID 119108003
(1S)-N-[(5-phenylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951056
N-[(5-methylthiophen-2-yl)methyl]-1-phenylethanamine
CID 4715520
N-[(5-phenylthiophen-2-yl)methyl]propan-2-amine
CID 43213873
3-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol
CID 110929286
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
N-[(5-tert-butylthiophen-2-yl)methyl]-1-phenylethanamine
CID 81494858
(1S)-N-[(5-tert-butylthiophen-2-yl)methyl]-1-phenylethanamine
CID 81499028
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 28564868

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine?
The IUPAC name of (1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine (CID 124690099) is (1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine?
The canonical SMILES for (1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine is C[C@@H](NCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1.
What is the InChIKey of (1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine?
The InChIKey is PIUNUZCIZNAJIW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-14(15-5-3-2-4-6-15)20-13-18-11-12-19(24-18)16-7-9-17(10-8-16)21(22)23/h2-12,14,20H,13H2,1H3/t14-/m1/s1.
What are the key properties of (1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine?
(1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine has a molecular weight of 338.43 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine is sourced from PubChem (CID 124690099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).