(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine

C16H16N2O2 — CID 102210440

IUPAC(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
SMILESC=C[C@H](NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O2/c1-2-16(17-12-13-6-4-3-5-7-13)14-8-10-15(11-9-14)18(19)20/h2-11,16-17H,1,12H2/t16-/m0/s1
InChIKeyQPZYBSGHBXOWJU-INIZCTEOSA-N
MW268.32 g/mol
LogP3.61
Rot. Bonds6

About (1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine

(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine (PubChem CID 102210440) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
PubChem CID102210440
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
SMILESC=C[C@H](NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O2/c1-2-16(17-12-13-6-4-3-5-7-13)14-8-10-15(11-9-14)18(19)20/h2-11,16-17H,1,12H2/t16-/m0/s1
InChIKeyQPZYBSGHBXOWJU-INIZCTEOSA-N
XLogP3.61
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
CID 134916798
1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine
CID 23129118
1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene
CID 11623341
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
CID 159885753
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
CID 7035967
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
2-[(4-nitrophenyl)methylamino]-N,2-diphenylacetamide
CID 60542252
N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine
CID 11448339
N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
CID 43297352
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine?
The IUPAC name of (1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine (CID 102210440) is (1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine is C=C[C@H](NCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine?
The InChIKey is QPZYBSGHBXOWJU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-16(17-12-13-6-4-3-5-7-13)14-8-10-15(11-9-14)18(19)20/h2-11,16-17H,1,12H2/t16-/m0/s1.
What are the key properties of (1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine?
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine has a molecular weight of 268.32 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine is sourced from PubChem (CID 102210440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).