(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol

C14H24N2O — CID 57428241

IUPAC(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol
SMILESCCCCNC[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H24N2O/c1-2-3-9-16-11-14(17)13(15)10-12-7-5-4-6-8-12/h4-8,13-14,16-17H,2-3,9-11,15H2,1H3/t13-,14+/m0/s1
InChIKeyQERYDWHZQJEUNP-UONOGXRCSA-N
MW236.36 g/mol
LogP1.31
Rot. Bonds8

About (2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol

(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol (PubChem CID 57428241) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol
PubChem CID57428241
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol
SMILESCCCCNC[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H24N2O/c1-2-3-9-16-11-14(17)13(15)10-12-7-5-4-6-8-12/h4-8,13-14,16-17H,2-3,9-11,15H2,1H3/t13-,14+/m0/s1
InChIKeyQERYDWHZQJEUNP-UONOGXRCSA-N
XLogP1.31
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-amino-4-phenyl-1-(2-propoxyethylamino)butan-2-ol
CID 142662271
(2R,3S)-3-amino-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283
(2R,3S)-3-amino-1-[5-(heptan-4-ylamino)heptylamino]-4-phenylbutan-2-ol
CID 69435788
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
CID 142662312
(2R,3S)-3-amino-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
CID 68608574

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol (CID 57428241) is (2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol is CCCCNC[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol?
The InChIKey is QERYDWHZQJEUNP-UONOGXRCSA-N. The full InChI is InChI=1S/C14H24N2O/c1-2-3-9-16-11-14(17)13(15)10-12-7-5-4-6-8-12/h4-8,13-14,16-17H,2-3,9-11,15H2,1H3/t13-,14+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol has a molecular weight of 236.36 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-(butylamino)-4-phenylbutan-2-ol is sourced from PubChem (CID 57428241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).