N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine

C13H21ClN2 — CID 102878811

IUPACN-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1cncc(C)c1
InChIInChI=1S/C13H21ClN2/c1-3-4-6-16(7-5-14)11-13-8-12(2)9-15-10-13/h8-10H,3-7,11H2,1-2H3
InChIKeyTZAQNVNGHSCGFY-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.23
Rot. Bonds7

About N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine

N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine (PubChem CID 102878811) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine
PubChem CID102878811
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC NameN-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1cncc(C)c1
InChIInChI=1S/C13H21ClN2/c1-3-4-6-16(7-5-14)11-13-8-12(2)9-15-10-13/h8-10H,3-7,11H2,1-2H3
InChIKeyTZAQNVNGHSCGFY-UHFFFAOYSA-N
XLogP3.23
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
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-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine (CID 102878811) is N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine is CCCCN(CCCl)Cc1cncc(C)c1.
What is the InChIKey of N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine?
The InChIKey is TZAQNVNGHSCGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-3-4-6-16(7-5-14)11-13-8-12(2)9-15-10-13/h8-10H,3-7,11H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine?
N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine has a molecular weight of 240.78 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-1-amine is sourced from PubChem (CID 102878811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).