(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol

C14H25N3O — CID 154522413

IUPAC(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
SMILESCC(C)CN(N)C[C@H](O)C(N)Cc1ccccc1
InChIInChI=1S/C14H25N3O/c1-11(2)9-17(16)10-14(18)13(15)8-12-6-4-3-5-7-12/h3-7,11,13-14,18H,8-10,15-16H2,1-2H3/t13?,14-/m0/s1
InChIKeyKPLNHUSOXYMWGB-KZUDCZAMSA-N
MW251.37 g/mol
LogP0.75
Rot. Bonds7

About (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol

(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol (PubChem CID 154522413) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
PubChem CID154522413
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
SMILESCC(C)CN(N)C[C@H](O)C(N)Cc1ccccc1
InChIInChI=1S/C14H25N3O/c1-11(2)9-17(16)10-14(18)13(15)8-12-6-4-3-5-7-12/h3-7,11,13-14,18H,8-10,15-16H2,1-2H3/t13?,14-/m0/s1
InChIKeyKPLNHUSOXYMWGB-KZUDCZAMSA-N
XLogP0.75
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 10514918
(2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol
CID 141117226
[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)carbamic acid
CID 68714572
(2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol
CID 10756020
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
(2S,3R,4S)-2-amino-6-methyl-1-phenylheptane-3,4-diol
CID 10585964
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
[(2S,3R)-2-amino-3-hydroxy-4-[methyl(sulfinato)amino]butyl]benzene
CID 170444225
3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
(2R,3R)-3-amino-1-chloro-4-phenylbutan-2-ol
CID 89399982

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol?
The IUPAC name of (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol (CID 154522413) is (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol?
The canonical SMILES for (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol is CC(C)CN(N)C[C@H](O)C(N)Cc1ccccc1.
What is the InChIKey of (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol?
The InChIKey is KPLNHUSOXYMWGB-KZUDCZAMSA-N. The full InChI is InChI=1S/C14H25N3O/c1-11(2)9-17(16)10-14(18)13(15)8-12-6-4-3-5-7-12/h3-7,11,13-14,18H,8-10,15-16H2,1-2H3/t13?,14-/m0/s1.
What are the key properties of (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol?
(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol has a molecular weight of 251.37 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol is sourced from PubChem (CID 154522413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).