(3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine

C15H15ClN2O2 — CID 43825198

IUPAC(3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine
SMILESCc1cc(C(N)c2cccc(Cl)c2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C15H15ClN2O2/c1-9-6-12(8-14(10(9)2)18(19)20)15(17)11-4-3-5-13(16)7-11/h3-8,15H,17H2,1-2H3
InChIKeyKFARNCOVTKUCJT-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.91
Rot. Bonds3

About (3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine

(3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine (PubChem CID 43825198) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine.

Molecular Properties

Compound Name(3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine
PubChem CID43825198
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name(3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine
SMILESCc1cc(C(N)c2cccc(Cl)c2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C15H15ClN2O2/c1-9-6-12(8-14(10(9)2)18(19)20)15(17)11-4-3-5-13(16)7-11/h3-8,15H,17H2,1-2H3
InChIKeyKFARNCOVTKUCJT-UHFFFAOYSA-N
XLogP3.91
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.91
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

(3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine
CID 43825064
(3-chlorophenyl)-(3,5-dichlorophenyl)methanamine
CID 115811895
(3-chloro-5-nitrophenyl)-(3,4-dimethylphenyl)methanamine
CID 43824984
(3-chlorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 115811597
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984
1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene
CID 101125735
2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802264
methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate
CID 23397302
(3-chlorophenyl)-(2,6-difluoro-3-methylphenyl)methanamine
CID 82822372
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118045765

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine?
The IUPAC name of (3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine (CID 43825198) is (3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine.
What is the SMILES notation for (3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine?
The canonical SMILES for (3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine is Cc1cc(C(N)c2cccc(Cl)c2)cc([N+](=O)[O-])c1C.
What is the InChIKey of (3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine?
The InChIKey is KFARNCOVTKUCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-9-6-12(8-14(10(9)2)18(19)20)15(17)11-4-3-5-13(16)7-11/h3-8,15H,17H2,1-2H3.
What are the key properties of (3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine?
(3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine has a molecular weight of 290.75 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(3,4-dimethyl-5-nitrophenyl)methanamine is sourced from PubChem (CID 43825198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).