N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine

C12H15ClN2O2 — CID 78998674

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
SMILESCC1(C)CC1NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O2/c1-12(2)6-11(12)14-7-8-5-9(13)3-4-10(8)15(16)17/h3-5,11,14H,6-7H2,1-2H3
InChIKeyFEVLYFMHNOJQGC-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.14
Rot. Bonds4

About N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine

N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine (PubChem CID 78998674) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
PubChem CID78998674
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
SMILESCC1(C)CC1NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O2/c1-12(2)6-11(12)14-7-8-5-9(13)3-4-10(8)15(16)17/h3-5,11,14H,6-7H2,1-2H3
InChIKeyFEVLYFMHNOJQGC-UHFFFAOYSA-N
XLogP3.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 62100451
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79871366
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 114629409
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79556482
N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 78998853
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103580888
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine (CID 78998674) is N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine is CC1(C)CC1NCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine?
The InChIKey is FEVLYFMHNOJQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-12(2)6-11(12)14-7-8-5-9(13)3-4-10(8)15(16)17/h3-5,11,14H,6-7H2,1-2H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine has a molecular weight of 254.72 g/mol, XLogP of 3.14, 4 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]-2,2-dimethylcyclopropan-1-amine is sourced from PubChem (CID 78998674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).