N-[3-(3-chlorophenoxy)propyl]butan-1-amine

C13H20ClNO — CID 2250946

IUPACN-[3-(3-chlorophenoxy)propyl]butan-1-amine
SMILESCCCCNCCCOc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-2-3-8-15-9-5-10-16-13-7-4-6-12(14)11-13/h4,6-7,11,15H,2-3,5,8-10H2,1H3
InChIKeyWHHOEMWVORQSAZ-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.50
Rot. Bonds8

About N-[3-(3-chlorophenoxy)propyl]butan-1-amine

N-[3-(3-chlorophenoxy)propyl]butan-1-amine (PubChem CID 2250946) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[3-(3-chlorophenoxy)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[3-(3-chlorophenoxy)propyl]butan-1-amine
PubChem CID2250946
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[3-(3-chlorophenoxy)propyl]butan-1-amine
SMILESCCCCNCCCOc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-2-3-8-15-9-5-10-16-13-7-4-6-12(14)11-13/h4,6-7,11,15H,2-3,5,8-10H2,1H3
InChIKeyWHHOEMWVORQSAZ-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl(3-phenoxypropyl)amine
CID 22067856
[2-(4-Chloro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10315310
[2-(3-Chloro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10733406
[2-(4-Chloro-phenoxy)-ethyl]-[3-(4-fluoro-phenoxy)-propyl]-amine
CID 10734727
1-[4-(3-Chlorophenoxy)butyl]piperidine
CID 2057691
2-[3-(2,5-Dichlorophenoxy)propylamino]ethanol
CID 2865584
N-butyl-4-phenoxy-1-butanamine
CID 2248956
[2-(3-Chloro-phenoxy)-butylamino]-acetic acid
CID 10108471
[2-(2-Chloro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10780942
3-(3-Chlorophenoxy)-8-azabicyclo[3.2.1]octane
CID 11230136
3-(3-chlorophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 12807452
(E)-4-(3-chlorophenoxy)-3-fluorobut-2-en-1-amine
CID 59588962

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenoxy)propyl]butan-1-amine?
The IUPAC name of N-[3-(3-chlorophenoxy)propyl]butan-1-amine (CID 2250946) is N-[3-(3-chlorophenoxy)propyl]butan-1-amine.
What is the SMILES notation for N-[3-(3-chlorophenoxy)propyl]butan-1-amine?
The canonical SMILES for N-[3-(3-chlorophenoxy)propyl]butan-1-amine is CCCCNCCCOc1cccc(Cl)c1.
What is the InChIKey of N-[3-(3-chlorophenoxy)propyl]butan-1-amine?
The InChIKey is WHHOEMWVORQSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-2-3-8-15-9-5-10-16-13-7-4-6-12(14)11-13/h4,6-7,11,15H,2-3,5,8-10H2,1H3.
What are the key properties of N-[3-(3-chlorophenoxy)propyl]butan-1-amine?
N-[3-(3-chlorophenoxy)propyl]butan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenoxy)propyl]butan-1-amine is sourced from PubChem (CID 2250946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).