N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine

C12H19ClN2 — CID 106354306

IUPACN-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine
SMILESCc1ccnc(NC(CCCl)C(C)C)c1
InChIInChI=1S/C12H19ClN2/c1-9(2)11(4-6-13)15-12-8-10(3)5-7-14-12/h5,7-9,11H,4,6H2,1-3H3,(H,14,15)
InChIKeyLAEAAIBAOHCVLX-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.46
Rot. Bonds5

About N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine

N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine (PubChem CID 106354306) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine
PubChem CID106354306
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine
SMILESCc1ccnc(NC(CCCl)C(C)C)c1
InChIInChI=1S/C12H19ClN2/c1-9(2)11(4-6-13)15-12-8-10(3)5-7-14-12/h5,7-9,11H,4,6H2,1-3H3,(H,14,15)
InChIKeyLAEAAIBAOHCVLX-UHFFFAOYSA-N
XLogP3.46
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine (CID 106354306) is N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine is Cc1ccnc(NC(CCCl)C(C)C)c1.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine?
The InChIKey is LAEAAIBAOHCVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-9(2)11(4-6-13)15-12-8-10(3)5-7-14-12/h5,7-9,11H,4,6H2,1-3H3,(H,14,15).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine?
N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine has a molecular weight of 226.75 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-4-methylpyridin-2-amine is sourced from PubChem (CID 106354306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).