2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine

C14H16ClN3 — CID 113334324

IUPAC2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
SMILESCc1ccc(CNc2cc(Cl)c(N)cc2C)cn1
InChIInChI=1S/C14H16ClN3/c1-9-5-13(16)12(15)6-14(9)18-8-11-4-3-10(2)17-7-11/h3-7,18H,8,16H2,1-2H3
InChIKeyXMJZKLAZGGEDDT-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.55
Rot. Bonds3

About 2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine

2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine (PubChem CID 113334324) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
PubChem CID113334324
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
SMILESCc1ccc(CNc2cc(Cl)c(N)cc2C)cn1
InChIInChI=1S/C14H16ClN3/c1-9-5-13(16)12(15)6-14(9)18-8-11-4-3-10(2)17-7-11/h3-7,18H,8,16H2,1-2H3
InChIKeyXMJZKLAZGGEDDT-UHFFFAOYSA-N
XLogP3.55
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 115554741
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 113334227
2-chloro-4-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821823
3-chloro-N-[(6-methyl-3-pyridinyl)methyl]pyridin-4-amine
CID 79839877
2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 113334152
4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66110547
4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66100710
4-chloro-3-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 104821854
4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2,4-triamine
CID 106750778
2-bromo-3-chloro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 103478067
5-chloro-2-methoxy-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104756549
2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114139123

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine (CID 113334324) is 2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine is Cc1ccc(CNc2cc(Cl)c(N)cc2C)cn1.
What is the InChIKey of 2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine?
The InChIKey is XMJZKLAZGGEDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-9-5-13(16)12(15)6-14(9)18-8-11-4-3-10(2)17-7-11/h3-7,18H,8,16H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine?
2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine has a molecular weight of 261.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 113334324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).