(3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine

C15H15ClN2O2 — CID 43825064

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

About (3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine

(3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine (PubChem CID 43825064) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine.

Molecular Properties

Compound Name(3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine
PubChem CID43825064
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name(3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine
SMILESCc1cc([N+](=O)[O-])cc(C(N)c2cccc(Cl)c2)c1C
InChIInChI=1S/C15H15ClN2O2/c1-9-6-13(18(19)20)8-14(10(9)2)15(17)11-4-3-5-12(16)7-11/h3-8,15H,17H2,1-2H3
InChIKeyJXIDUQDXPWUVEQ-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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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine?
The IUPAC name of (3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine (CID 43825064) is (3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine.
What is the SMILES notation for (3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine?
The canonical SMILES for (3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine is Cc1cc([N+](=O)[O-])cc(C(N)c2cccc(Cl)c2)c1C.
What is the InChIKey of (3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine?
The InChIKey is JXIDUQDXPWUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-9-6-13(18(19)20)8-14(10(9)2)15(17)11-4-3-5-12(16)7-11/h3-8,15H,17H2,1-2H3.
What are the key properties of (3-chlorophenyl)-(2,3-dimethyl-5-nitrophenyl)methanamine?
(3-chlorophenyl)-(2,3-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)-(2,3-dimethyl-5-nitrophenyl)methanamine is sourced from PubChem (CID 43825064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).