N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine

C12H15ClN2O2 — CID 115603094

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
SMILESCC1CC1CNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O2/c1-8-4-10(8)7-14-6-9-2-3-11(13)12(5-9)15(16)17/h2-3,5,8,10,14H,4,6-7H2,1H3
InChIKeyUEHJWBWUACDNKP-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.99
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine

N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine (PubChem CID 115603094) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
PubChem CID115603094
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
SMILESCC1CC1CNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O2/c1-8-4-10(8)7-14-6-9-2-3-11(13)12(5-9)15(16)17/h2-3,5,8,10,14H,4,6-7H2,1H3
InChIKeyUEHJWBWUACDNKP-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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'}

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Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 78954976
N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
CID 82725055
1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
CID 78916588
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479604

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine (CID 115603094) is N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine is CC1CC1CNCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine?
The InChIKey is UEHJWBWUACDNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8-4-10(8)7-14-6-9-2-3-11(13)12(5-9)15(16)17/h2-3,5,8,10,14H,4,6-7H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine has a molecular weight of 254.72 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine is sourced from PubChem (CID 115603094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).