(1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine

C11H14N2O2 — CID 102374995

IUPAC(1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine
SMILESC=C[C@H](C)[C@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O2/c1-3-8(2)11(12)9-4-6-10(7-5-9)13(14)15/h3-8,11H,1,12H2,2H3/t8-,11-/m0/s1
InChIKeyJNWWJKVKASANDK-KWQFWETISA-N
MW206.24 g/mol
LogP2.42
Rot. Bonds4

About (1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine

(1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine (PubChem CID 102374995) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine
PubChem CID102374995
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name(1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine
SMILESC=C[C@H](C)[C@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O2/c1-3-8(2)11(12)9-4-6-10(7-5-9)13(14)15/h3-8,11H,1,12H2,2H3/t8-,11-/m0/s1
InChIKeyJNWWJKVKASANDK-KWQFWETISA-N
XLogP2.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.42
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

1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198272
1-(4-nitrophenyl)but-3-en-1-amine
CID 10821570
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
3-(4-nitrophenyl)pent-4-en-2-one
CID 70533360
(4-nitrophenyl)-phenylmethanamine
CID 19975165
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
1-(difluoromethyl)-4-nitrobenzene
CID 640443
(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
CID 135038738
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine?
The IUPAC name of (1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine (CID 102374995) is (1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine.
What is the SMILES notation for (1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine?
The canonical SMILES for (1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine is C=C[C@H](C)[C@H](N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine?
The InChIKey is JNWWJKVKASANDK-KWQFWETISA-N. The full InChI is InChI=1S/C11H14N2O2/c1-3-8(2)11(12)9-4-6-10(7-5-9)13(14)15/h3-8,11H,1,12H2,2H3/t8-,11-/m0/s1.
What are the key properties of (1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine?
(1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine has a molecular weight of 206.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-1-(4-nitrophenyl)but-3-en-1-amine is sourced from PubChem (CID 102374995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).