N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine

C12H15ClN2O2 — CID 103527984

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O2/c1-9(2)5-6-14-8-10-7-11(13)3-4-12(10)15(16)17/h3-5,7,14H,6,8H2,1-2H3
InChIKeyKATIXBRWCWYNJD-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.30
Rot. Bonds5

About N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine

N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 103527984) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
PubChem CID103527984
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O2/c1-9(2)5-6-14-8-10-7-11(13)3-4-12(10)15(16)17/h3-5,7,14H,6,8H2,1-2H3
InChIKeyKATIXBRWCWYNJD-UHFFFAOYSA-N
XLogP3.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.30
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

N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
[1-[[(5-chloro-2-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479404
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 111448882
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine (CID 103527984) is N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is KATIXBRWCWYNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-9(2)5-6-14-8-10-7-11(13)3-4-12(10)15(16)17/h3-5,7,14H,6,8H2,1-2H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 254.72 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103527984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).