2,4-diamino-1-phenylbutan-1-ol

C10H16N2O — CID 83936523

IUPAC2,4-diamino-1-phenylbutan-1-ol
SMILESNCCC(N)C(O)c1ccccc1
InChIInChI=1S/C10H16N2O/c11-7-6-9(12)10(13)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,11-12H2
InChIKeyIKNIHVGAFDBVNQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.40
Rot. Bonds4

About 2,4-diamino-1-phenylbutan-1-ol

2,4-diamino-1-phenylbutan-1-ol (PubChem CID 83936523) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2,4-diamino-1-phenylbutan-1-ol.

Molecular Properties

Compound Name2,4-diamino-1-phenylbutan-1-ol
PubChem CID83936523
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2,4-diamino-1-phenylbutan-1-ol
SMILESNCCC(N)C(O)c1ccccc1
InChIInChI=1S/C10H16N2O/c11-7-6-9(12)10(13)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,11-12H2
InChIKeyIKNIHVGAFDBVNQ-UHFFFAOYSA-N
XLogP0.40
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1,4-diphenylbutan-1-ol
CID 10847700
(1S,2S)-2-amino-1-phenylbutan-1-ol
CID 36689126
2,4-diamino-1-thiophen-3-ylbutan-1-ol
CID 83927672
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765
3-amino-1-phenylpropan-1-ol;hydrochloride
CID 13013905
(1S)-3-amino-1-phenylpropan-1-ol;hydrochloride
CID 71743708
(1R,2R)-2-amino-3-(dimethylamino)-1-phenylpropan-1-ol
CID 58420104
1,2-diphenylethane-1,2-diol
CID 159073808
bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
CID 138397343
2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol
CID 83926931
(1S,2R)-2-amino-1,2-diphenylethanol
CID 719822
(1R,2S)-2-(15N)azanyl-1,2-diphenylethanol
CID 11745978

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1-phenylbutan-1-ol?
The IUPAC name of 2,4-diamino-1-phenylbutan-1-ol (CID 83936523) is 2,4-diamino-1-phenylbutan-1-ol.
What is the SMILES notation for 2,4-diamino-1-phenylbutan-1-ol?
The canonical SMILES for 2,4-diamino-1-phenylbutan-1-ol is NCCC(N)C(O)c1ccccc1.
What is the InChIKey of 2,4-diamino-1-phenylbutan-1-ol?
The InChIKey is IKNIHVGAFDBVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c11-7-6-9(12)10(13)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,11-12H2.
What are the key properties of 2,4-diamino-1-phenylbutan-1-ol?
2,4-diamino-1-phenylbutan-1-ol has a molecular weight of 180.25 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1-phenylbutan-1-ol is sourced from PubChem (CID 83936523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).