N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine

C12H15ClN2O2 — CID 62100451

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
SMILESCC1(C)CC1NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O2/c1-12(2)6-11(12)14-7-8-3-4-9(13)5-10(8)15(16)17/h3-5,11,14H,6-7H2,1-2H3
InChIKeyVLYNTCSZIUBLPA-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.14
Rot. Bonds4

About N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine

N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine (PubChem CID 62100451) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
PubChem CID62100451
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
SMILESCC1(C)CC1NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O2/c1-12(2)6-11(12)14-7-8-3-4-9(13)5-10(8)15(16)17/h3-5,11,14H,6-7H2,1-2H3
InChIKeyVLYNTCSZIUBLPA-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-[(4-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-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 114629409
N-[(4-chloro-2-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64907420
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 62102230
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79871366
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384533
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241
N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine
CID 83020819
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine (CID 62100451) is N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine is CC1(C)CC1NCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine?
The InChIKey is VLYNTCSZIUBLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-12(2)6-11(12)14-7-8-3-4-9(13)5-10(8)15(16)17/h3-5,11,14H,6-7H2,1-2H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine?
N-[(4-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-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine is sourced from PubChem (CID 62100451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).