(E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine

C11H14N2O2 — CID 107898788

IUPAC(E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine
SMILESC/C=C/CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O2/c1-2-3-8-12-9-10-4-6-11(7-5-10)13(14)15/h2-7,12H,8-9H2,1H3/b3-2+
InChIKeyIWQZXUMUOFCDAY-NSCUHMNNSA-N
MW206.25 g/mol
LogP2.26
Rot. Bonds5

About (E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine

(E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine (PubChem CID 107898788) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine
PubChem CID107898788
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine
SMILESC/C=C/CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O2/c1-2-3-8-12-9-10-4-6-11(7-5-10)13(14)15/h2-7,12H,8-9H2,1H3/b3-2+
InChIKeyIWQZXUMUOFCDAY-NSCUHMNNSA-N
XLogP2.26
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
2-methyl-N-[(4-nitrophenyl)methyl]prop-2-en-1-amine
CID 62331333
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 43214518
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656454
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 115757471
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine (CID 107898788) is (E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine is C/C=C/CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine?
The InChIKey is IWQZXUMUOFCDAY-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-3-8-12-9-10-4-6-11(7-5-10)13(14)15/h2-7,12H,8-9H2,1H3/b3-2+.
What are the key properties of (E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine?
(E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine has a molecular weight of 206.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-nitrophenyl)methyl]but-2-en-1-amine is sourced from PubChem (CID 107898788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).