1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine

C16H18ClN3 — CID 138653541

IUPAC1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine
SMILESC=C(Nc1ccc(N)cc1C)c1cc(NC)ccc1Cl
InChIInChI=1S/C16H18ClN3/c1-10-8-12(18)4-7-16(10)20-11(2)14-9-13(19-3)5-6-15(14)17/h4-9,19-20H,2,18H2,1,3H3
InChIKeyKHEUOLAYYVZWOM-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.36
Rot. Bonds4

About 1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine

1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine (PubChem CID 138653541) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine
PubChem CID138653541
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine
SMILESC=C(Nc1ccc(N)cc1C)c1cc(NC)ccc1Cl
InChIInChI=1S/C16H18ClN3/c1-10-8-12(18)4-7-16(10)20-11(2)14-9-13(19-3)5-6-15(14)17/h4-9,19-20H,2,18H2,1,3H3
InChIKeyKHEUOLAYYVZWOM-UHFFFAOYSA-N
XLogP4.36
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine (CID 138653541) is 1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine is C=C(Nc1ccc(N)cc1C)c1cc(NC)ccc1Cl.
What is the InChIKey of 1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine?
The InChIKey is KHEUOLAYYVZWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-10-8-12(18)4-7-16(10)20-11(2)14-9-13(19-3)5-6-15(14)17/h4-9,19-20H,2,18H2,1,3H3.
What are the key properties of 1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine?
1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine has a molecular weight of 287.79 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[2-chloro-5-(methylamino)phenyl]ethenyl]-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 138653541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).