3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine

C11H18ClN3 — CID 106165698

IUPAC3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine
SMILESCCC(C)(CCN)Nc1ccncc1Cl
InChIInChI=1S/C11H18ClN3/c1-3-11(2,5-6-13)15-10-4-7-14-8-9(10)12/h4,7-8H,3,5-6,13H2,1-2H3,(H,14,15)
InChIKeyWTJRJMPBOCFNNO-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.66
Rot. Bonds5

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

3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine (PubChem CID 106165698) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine
PubChem CID106165698
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine
SMILESCCC(C)(CCN)Nc1ccncc1Cl
InChIInChI=1S/C11H18ClN3/c1-3-11(2,5-6-13)15-10-4-7-14-8-9(10)12/h4,7-8H,3,5-6,13H2,1-2H3,(H,14,15)
InChIKeyWTJRJMPBOCFNNO-UHFFFAOYSA-N
XLogP2.66
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine?
The IUPAC name of 3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine (CID 106165698) is 3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine?
The canonical SMILES for 3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine is CCC(C)(CCN)Nc1ccncc1Cl.
What is the InChIKey of 3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine?
The InChIKey is WTJRJMPBOCFNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-3-11(2,5-6-13)15-10-4-7-14-8-9(10)12/h4,7-8H,3,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of 3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine?
3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine has a molecular weight of 227.74 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-pyridinyl)-3-methylpentane-1,3-diamine is sourced from PubChem (CID 106165698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).