3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol

C19H21NO — CID 68817683

IUPAC3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol
SMILESNC(CCO)c1cccc(CC#CCc2ccccc2)c1
InChIInChI=1S/C19H21NO/c20-19(13-14-21)18-12-6-11-17(15-18)10-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,11-12,15,19,21H,9-10,13-14,20H2
InChIKeyXUDFXAHRQSCBJD-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.86
Rot. Bonds5

About 3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol

3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol (PubChem CID 68817683) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol
PubChem CID68817683
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol
SMILESNC(CCO)c1cccc(CC#CCc2ccccc2)c1
InChIInChI=1S/C19H21NO/c20-19(13-14-21)18-12-6-11-17(15-18)10-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,11-12,15,19,21H,9-10,13-14,20H2
InChIKeyXUDFXAHRQSCBJD-UHFFFAOYSA-N
XLogP2.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-[3-[3-(hydroxymethyl)phenyl]phenyl]propan-1-ol;hydrochloride
CID 170875196
3-amino-3-[3-(3-phenylpropylamino)phenyl]propan-1-ol
CID 67296624
(3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride
CID 171231623
(3S)-3-amino-3-naphthalen-2-ylpropan-1-ol;hydrochloride
CID 171220879
[3-[(1R)-1,2-diaminoethyl]phenyl]methanol
CID 66516208
3-amino-3-(4-phenylphenyl)propan-1-ol;hydrochloride
CID 170874439
3-amino-3-[3-[2-(hydroxymethyl)phenyl]phenyl]propan-1-ol;hydrochloride
CID 170875194
3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile
CID 55272972
(4R)-4-amino-4-(3-methylphenyl)butan-1-ol;hydrochloride
CID 171209897
3-amino-3-(3-pyrimidin-2-ylphenyl)propan-1-ol
CID 91024005
3-amino-3-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 170874621
1-[3-(2-methylpropyl)phenyl]-3-phenylpropan-1-amine
CID 116544087

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol?
The IUPAC name of 3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol (CID 68817683) is 3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol?
The canonical SMILES for 3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol is NC(CCO)c1cccc(CC#CCc2ccccc2)c1.
What is the InChIKey of 3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol?
The InChIKey is XUDFXAHRQSCBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c20-19(13-14-21)18-12-6-11-17(15-18)10-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,11-12,15,19,21H,9-10,13-14,20H2.
What are the key properties of 3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol?
3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol has a molecular weight of 279.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(4-phenylbut-2-ynyl)phenyl]propan-1-ol is sourced from PubChem (CID 68817683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).