3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine

C19H24ClNO — CID 12852637

IUPAC3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(Cl)cc1CCc1ccccc1
InChIInChI=1S/C19H24ClNO/c1-21(2)13-6-14-22-19-12-11-18(20)15-17(19)10-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3
InChIKeyTVNVRQJMXPPDET-UHFFFAOYSA-N
MW317.86 g/mol
LogP4.46
Rot. Bonds8

About 3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine

3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 12852637) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is 3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID12852637
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC Name3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(Cl)cc1CCc1ccccc1
InChIInChI=1S/C19H24ClNO/c1-21(2)13-6-14-22-19-12-11-18(20)15-17(19)10-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3
InChIKeyTVNVRQJMXPPDET-UHFFFAOYSA-N
XLogP4.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.46
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 3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine (CID 12852637) is 3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc(Cl)cc1CCc1ccccc1.
What is the InChIKey of 3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is TVNVRQJMXPPDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-21(2)13-6-14-22-19-12-11-18(20)15-17(19)10-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3.
What are the key properties of 3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 317.86 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 12852637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).