(1S)-1-(3,4-diphenoxyphenyl)propan-1-amine

C21H21NO2 — CID 171217949

IUPAC(1S)-1-(3,4-diphenoxyphenyl)propan-1-amine
SMILESCC[C@H](N)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1
InChIInChI=1S/C21H21NO2/c1-2-19(22)16-13-14-20(23-17-9-5-3-6-10-17)21(15-16)24-18-11-7-4-8-12-18/h3-15,19H,2,22H2,1H3/t19-/m0/s1
InChIKeyQOYIJHYXYORKDW-IBGZPJMESA-N
MW319.40 g/mol
LogP5.68
Rot. Bonds6

About (1S)-1-(3,4-diphenoxyphenyl)propan-1-amine

(1S)-1-(3,4-diphenoxyphenyl)propan-1-amine (PubChem CID 171217949) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1S)-1-(3,4-diphenoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,4-diphenoxyphenyl)propan-1-amine
PubChem CID171217949
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(1S)-1-(3,4-diphenoxyphenyl)propan-1-amine
SMILESCC[C@H](N)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1
InChIInChI=1S/C21H21NO2/c1-2-19(22)16-13-14-20(23-17-9-5-3-6-10-17)21(15-16)24-18-11-7-4-8-12-18/h3-15,19H,2,22H2,1H3/t19-/m0/s1
InChIKeyQOYIJHYXYORKDW-IBGZPJMESA-N
XLogP5.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3,4-diphenoxyphenyl)-2-fluoroethanamine
CID 171217937
(1R)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171198444
(1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171217962
methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
CID 171238957
(3R)-3-amino-3-(3,4-diphenoxyphenyl)propan-1-ol
CID 171198479
(4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride
CID 171198482
(1R)-1-[4-(2-fluorophenoxy)phenyl]propan-1-amine
CID 113247632
methyl (2R)-2-amino-2-(3,4-diphenoxyphenyl)acetate;hydrochloride
CID 171217992
1-[3-(2-fluorophenoxy)phenyl]propan-1-amine
CID 114079138
(3R)-3-amino-3-(3,4-diphenoxyphenyl)-2,2-difluoropropan-1-ol
CID 171238973
(1R)-1-(4-phenoxyphenyl)hexan-1-amine
CID 28979758
(S)-cyclopentyl-(3,4-diphenoxyphenyl)methanamine
CID 171217975

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-diphenoxyphenyl)propan-1-amine?
The IUPAC name of (1S)-1-(3,4-diphenoxyphenyl)propan-1-amine (CID 171217949) is (1S)-1-(3,4-diphenoxyphenyl)propan-1-amine.
What is the SMILES notation for (1S)-1-(3,4-diphenoxyphenyl)propan-1-amine?
The canonical SMILES for (1S)-1-(3,4-diphenoxyphenyl)propan-1-amine is CC[C@H](N)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1.
What is the InChIKey of (1S)-1-(3,4-diphenoxyphenyl)propan-1-amine?
The InChIKey is QOYIJHYXYORKDW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO2/c1-2-19(22)16-13-14-20(23-17-9-5-3-6-10-17)21(15-16)24-18-11-7-4-8-12-18/h3-15,19H,2,22H2,1H3/t19-/m0/s1.
What are the key properties of (1S)-1-(3,4-diphenoxyphenyl)propan-1-amine?
(1S)-1-(3,4-diphenoxyphenyl)propan-1-amine has a molecular weight of 319.40 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-diphenoxyphenyl)propan-1-amine is sourced from PubChem (CID 171217949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).