(2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol

C20H28N2O — CID 141117226

IUPAC(2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H28N2O/c1-16(2)14-22(18-11-7-4-8-12-18)15-20(23)19(21)13-17-9-5-3-6-10-17/h3-12,16,19-20,23H,13-15,21H2,1-2H3/t19-,20+/m0/s1
InChIKeySTUFDRNBVDNJPA-VQTJNVASSA-N
MW312.46 g/mol
LogP3.08
Rot. Bonds8

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

(2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol (PubChem CID 141117226) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol
PubChem CID141117226
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H28N2O/c1-16(2)14-22(18-11-7-4-8-12-18)15-20(23)19(21)13-17-9-5-3-6-10-17/h3-12,16,19-20,23H,13-15,21H2,1-2H3/t19-,20+/m0/s1
InChIKeySTUFDRNBVDNJPA-VQTJNVASSA-N
XLogP3.08
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)carbamic acid
CID 68714572
N,N-bis(2-methylpropyl)aniline
CID 5169898
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
(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
(2R,3S)-3-amino-1-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-4-phenylbutan-2-ol
CID 68672433
[(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,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol (CID 141117226) is (2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol is CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol?
The InChIKey is STUFDRNBVDNJPA-VQTJNVASSA-N. The full InChI is InChI=1S/C20H28N2O/c1-16(2)14-22(18-11-7-4-8-12-18)15-20(23)19(21)13-17-9-5-3-6-10-17/h3-12,16,19-20,23H,13-15,21H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol has a molecular weight of 312.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol is sourced from PubChem (CID 141117226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).