(2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol

C17H29N3O — CID 10756020

IUPAC(2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CN(N)CC1CCCCC1
InChIInChI=1S/C17H29N3O/c18-16(11-14-7-3-1-4-8-14)17(21)13-20(19)12-15-9-5-2-6-10-15/h1,3-4,7-8,15-17,21H,2,5-6,9-13,18-19H2/t16-,17+/m0/s1
InChIKeyUJWJNBXMVZEZPT-DLBZAZTESA-N
MW291.44 g/mol
LogP1.67
Rot. Bonds7

About (2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol

(2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol (PubChem CID 10756020) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol
PubChem CID10756020
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name(2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CN(N)CC1CCCCC1
InChIInChI=1S/C17H29N3O/c18-16(11-14-7-3-1-4-8-14)17(21)13-20(19)12-15-9-5-2-6-10-15/h1,3-4,7-8,15-17,21H,2,5-6,9-13,18-19H2/t16-,17+/m0/s1
InChIKeyUJWJNBXMVZEZPT-DLBZAZTESA-N
XLogP1.67
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.67
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'}

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Related Compounds

(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 154522413
(2S,3S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 10514918
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclohexylbenzenesulfonamide
CID 10222783
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
(3S)-3-amino-N-(cyclopentylmethyl)-2-hydroxy-4-phenylbutanamide
CID 56998596
(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
1-cyclopentyl-2-phenylethanamine
CID 50988646
(3R,4S)-4-amino-3-hydroxy-5-phenylpentanenitrile
CID 70364729
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol
CID 15947125
2-cyclohexyl-4-phenylbutane-1,3-diamine
CID 20848425

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol (CID 10756020) is (2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol is N[C@@H](Cc1ccccc1)[C@H](O)CN(N)CC1CCCCC1.
What is the InChIKey of (2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol?
The InChIKey is UJWJNBXMVZEZPT-DLBZAZTESA-N. The full InChI is InChI=1S/C17H29N3O/c18-16(11-14-7-3-1-4-8-14)17(21)13-20(19)12-15-9-5-2-6-10-15/h1,3-4,7-8,15-17,21H,2,5-6,9-13,18-19H2/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol has a molecular weight of 291.44 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[amino(cyclohexylmethyl)amino]-4-phenylbutan-2-ol is sourced from PubChem (CID 10756020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).