[3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine

C13H15ClN4 — CID 167055087

IUPAC[3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine
SMILESCc1ccc(-c2ccc(N)c(C(N)N)n2)c(Cl)c1
InChIInChI=1S/C13H15ClN4/c1-7-2-3-8(9(14)6-7)11-5-4-10(15)12(18-11)13(16)17/h2-6,13H,15-17H2,1H3
InChIKeyYYHWGOKSFUUBOP-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.21
Rot. Bonds2

About [3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine

[3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine (PubChem CID 167055087) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is [3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine.

Molecular Properties

Compound Name[3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine
PubChem CID167055087
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC Name[3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine
SMILESCc1ccc(-c2ccc(N)c(C(N)N)n2)c(Cl)c1
InChIInChI=1S/C13H15ClN4/c1-7-2-3-8(9(14)6-7)11-5-4-10(15)12(18-11)13(16)17/h2-6,13H,15-17H2,1H3
InChIKeyYYHWGOKSFUUBOP-UHFFFAOYSA-N
XLogP2.21
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine?
The IUPAC name of [3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine (CID 167055087) is [3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine.
What is the SMILES notation for [3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine?
The canonical SMILES for [3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine is Cc1ccc(-c2ccc(N)c(C(N)N)n2)c(Cl)c1.
What is the InChIKey of [3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine?
The InChIKey is YYHWGOKSFUUBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4/c1-7-2-3-8(9(14)6-7)11-5-4-10(15)12(18-11)13(16)17/h2-6,13H,15-17H2,1H3.
What are the key properties of [3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine?
[3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine has a molecular weight of 262.74 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(2-chloro-4-methylphenyl)-2-pyridinyl]methanediamine is sourced from PubChem (CID 167055087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).