N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine

C14H23ClN2O2 — CID 103173931

IUPACN-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1nccc(OC)c1OC
InChIInChI=1S/C14H23ClN2O2/c1-4-5-9-17(10-7-15)11-12-14(19-3)13(18-2)6-8-16-12/h6,8H,4-5,7,9-11H2,1-3H3
InChIKeyJAOSMLLRRWISSB-UHFFFAOYSA-N
MW286.80 g/mol
LogP2.94
Rot. Bonds9

About N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine

N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine (PubChem CID 103173931) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine
PubChem CID103173931
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC NameN-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine
SMILESCCCCN(CCCl)Cc1nccc(OC)c1OC
InChIInChI=1S/C14H23ClN2O2/c1-4-5-9-17(10-7-15)11-12-14(19-3)13(18-2)6-8-16-12/h6,8H,4-5,7,9-11H2,1-3H3
InChIKeyJAOSMLLRRWISSB-UHFFFAOYSA-N
XLogP2.94
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine (CID 103173931) is N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine is CCCCN(CCCl)Cc1nccc(OC)c1OC.
What is the InChIKey of N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine?
The InChIKey is JAOSMLLRRWISSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2/c1-4-5-9-17(10-7-15)11-12-14(19-3)13(18-2)6-8-16-12/h6,8H,4-5,7,9-11H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine?
N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine has a molecular weight of 286.80 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine is sourced from PubChem (CID 103173931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).