2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine

C12H20ClN3 — CID 79841294

IUPAC2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1ccncc1Cl
InChIInChI=1S/C12H20ClN3/c1-9(2)12(8-16(3)4)15-11-5-6-14-7-10(11)13/h5-7,9,12H,8H2,1-4H3,(H,14,15)
InChIKeyCJMWRPVSVJLGFH-UHFFFAOYSA-N
MW241.77 g/mol
LogP2.73
Rot. Bonds5

About 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine

2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 79841294) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID79841294
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1ccncc1Cl
InChIInChI=1S/C12H20ClN3/c1-9(2)12(8-16(3)4)15-11-5-6-14-7-10(11)13/h5-7,9,12H,8H2,1-4H3,(H,14,15)
InChIKeyCJMWRPVSVJLGFH-UHFFFAOYSA-N
XLogP2.73
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 79841294) is 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(C)C(CN(C)C)Nc1ccncc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is CJMWRPVSVJLGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-9(2)12(8-16(3)4)15-11-5-6-14-7-10(11)13/h5-7,9,12H,8H2,1-4H3,(H,14,15).
What are the key properties of 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 241.77 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 79841294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).