4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine

C12H18ClNO — CID 2183121

IUPAC4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCOc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-14(2)8-3-4-9-15-12-7-5-6-11(13)10-12/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyIVQWLNDHNJHWNB-UHFFFAOYSA-N
MW227.74 g/mol
LogP3.06
Rot. Bonds6

About 4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine

4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine (PubChem CID 2183121) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine
PubChem CID2183121
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCOc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-14(2)8-3-4-9-15-12-7-5-6-11(13)10-12/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyIVQWLNDHNJHWNB-UHFFFAOYSA-N
XLogP3.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine (CID 2183121) is 4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine is CN(C)CCCCOc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine?
The InChIKey is IVQWLNDHNJHWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-14(2)8-3-4-9-15-12-7-5-6-11(13)10-12/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine?
4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 2183121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).