4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine

C13H20ClNO — CID 106844226

IUPAC4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
SMILESCOc1ccc(CCNCCCCCl)cc1
InChIInChI=1S/C13H20ClNO/c1-16-13-6-4-12(5-7-13)8-11-15-10-3-2-9-14/h4-7,15H,2-3,8-11H2,1H3
InChIKeyIGVCDRSTDHJAQJ-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.85
Rot. Bonds8

About 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine

4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine (PubChem CID 106844226) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
PubChem CID106844226
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
SMILESCOc1ccc(CCNCCCCCl)cc1
InChIInChI=1S/C13H20ClNO/c1-16-13-6-4-12(5-7-13)8-11-15-10-3-2-9-14/h4-7,15H,2-3,8-11H2,1H3
InChIKeyIGVCDRSTDHJAQJ-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 65447103
N-[2-(4-methoxyphenyl)ethyl]heptan-1-amine
CID 43089137
N-[2-(2-chloroethoxy)ethyl]-2-(4-methoxyphenyl)ethanamine
CID 65446138
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylpentan-1-amine
CID 106141104
N-(2-bromoethyl)-2-(4-methoxyphenyl)ethanamine
CID 114505272
N'-[2-(4-methoxyphenyl)ethyl]-N-[2-(4-methylphenyl)ethyl]ethane-1,2-diamine
CID 23394676
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115215888
N'-[2-(4-methoxyphenyl)ethyl]methanediamine
CID 115226003
3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 115215788
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 106140377
N-ethyl-N'-[3-(4-methoxyphenyl)propyl]propane-1,3-diamine
CID 113410167

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
The IUPAC name of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine (CID 106844226) is 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
The canonical SMILES for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine is COc1ccc(CCNCCCCCl)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
The InChIKey is IGVCDRSTDHJAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-16-13-6-4-12(5-7-13)8-11-15-10-3-2-9-14/h4-7,15H,2-3,8-11H2,1H3.
What are the key properties of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 106844226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).