3,4-diamino-1-phenylbutan-2-ol

C10H16N2O — CID 66646271

IUPAC3,4-diamino-1-phenylbutan-2-ol
SMILESNCC(N)C(O)Cc1ccccc1
InChIInChI=1S/C10H16N2O/c11-7-9(12)10(13)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,11-12H2
InChIKeyPWYPCIBTVJCYFC-UHFFFAOYSA-N
MW180.25 g/mol
LogP-0.12
Rot. Bonds4

About 3,4-diamino-1-phenylbutan-2-ol

3,4-diamino-1-phenylbutan-2-ol (PubChem CID 66646271) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,4-diamino-1-phenylbutan-2-ol.

Molecular Properties

Compound Name3,4-diamino-1-phenylbutan-2-ol
PubChem CID66646271
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3,4-diamino-1-phenylbutan-2-ol
SMILESNCC(N)C(O)Cc1ccccc1
InChIInChI=1S/C10H16N2O/c11-7-9(12)10(13)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,11-12H2
InChIKeyPWYPCIBTVJCYFC-UHFFFAOYSA-N
XLogP-0.12
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 ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-phenylpentan-2-ol
CID 57155399
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
(2R,3R)-3-amino-1-chloro-4-phenylbutan-2-ol
CID 89399982
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
(2R)-2-fluoro-3-phenylpropan-1-amine
CID 69274217
1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
2-methyl-4-phenylbutane-1,3-diamine
CID 20848308
phenyl (2S,3R)-2-amino-3-hydroxy-4-phenylbutanoate
CID 174516646
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]phenol
CID 171261356
ethene;3-phenylpropane-1,2-diamine
CID 175295695
(3R,4S)-4-amino-3-hydroxy-5-phenylpentanenitrile
CID 70364729

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-1-phenylbutan-2-ol?
The IUPAC name of 3,4-diamino-1-phenylbutan-2-ol (CID 66646271) is 3,4-diamino-1-phenylbutan-2-ol.
What is the SMILES notation for 3,4-diamino-1-phenylbutan-2-ol?
The canonical SMILES for 3,4-diamino-1-phenylbutan-2-ol is NCC(N)C(O)Cc1ccccc1.
What is the InChIKey of 3,4-diamino-1-phenylbutan-2-ol?
The InChIKey is PWYPCIBTVJCYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c11-7-9(12)10(13)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,11-12H2.
What are the key properties of 3,4-diamino-1-phenylbutan-2-ol?
3,4-diamino-1-phenylbutan-2-ol has a molecular weight of 180.25 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-1-phenylbutan-2-ol is sourced from PubChem (CID 66646271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).