N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine

C13H21ClN2O — CID 63984550

IUPACN-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1cccc(OC)n1
InChIInChI=1S/C13H21ClN2O/c1-3-4-9-16(10-8-14)11-12-6-5-7-13(15-12)17-2/h5-7H,3-4,8-11H2,1-2H3
InChIKeyGUMFWMAFGMMKHD-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.93
Rot. Bonds8

About N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine

N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine (PubChem CID 63984550) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine
PubChem CID63984550
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC NameN-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1cccc(OC)n1
InChIInChI=1S/C13H21ClN2O/c1-3-4-9-16(10-8-14)11-12-6-5-7-13(15-12)17-2/h5-7H,3-4,8-11H2,1-2H3
InChIKeyGUMFWMAFGMMKHD-UHFFFAOYSA-N
XLogP2.93
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine (CID 63984550) is N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine is CCCCN(CCCl)Cc1cccc(OC)n1.
What is the InChIKey of N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine?
The InChIKey is GUMFWMAFGMMKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-3-4-9-16(10-8-14)11-12-6-5-7-13(15-12)17-2/h5-7H,3-4,8-11H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine?
N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine has a molecular weight of 256.78 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(6-methoxy-2-pyridinyl)methyl]butan-1-amine is sourced from PubChem (CID 63984550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).