(2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol

C23H31NO — CID 11267709

IUPAC(2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol
SMILESC[C@H](/C=C/C(C)(C)C)N(Cc1ccccc1)[C@@H](CO)c1ccccc1
InChIInChI=1S/C23H31NO/c1-19(15-16-23(2,3)4)24(17-20-11-7-5-8-12-20)22(18-25)21-13-9-6-10-14-21/h5-16,19,22,25H,17-18H2,1-4H3/b16-15+/t19-,22+/m1/s1
InChIKeyVCFNASMQRFBBHO-NAQYQCNUSA-N
MW337.51 g/mol
LogP5.21
Rot. Bonds7

About (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol

(2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol (PubChem CID 11267709) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol
PubChem CID11267709
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name(2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol
SMILESC[C@H](/C=C/C(C)(C)C)N(Cc1ccccc1)[C@@H](CO)c1ccccc1
InChIInChI=1S/C23H31NO/c1-19(15-16-23(2,3)4)24(17-20-11-7-5-8-12-20)22(18-25)21-13-9-6-10-14-21/h5-16,19,22,25H,17-18H2,1-4H3/b16-15+/t19-,22+/m1/s1
InChIKeyVCFNASMQRFBBHO-NAQYQCNUSA-N
XLogP5.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol with MolForge

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Related Compounds

(2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol
CID 100951400
(4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-methyl-4-phenylbutan-2-ol
CID 11559802
(E)-N-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpent-2-enamide
CID 101089812
(2R)-2-[amino(benzyl)amino]-2-phenylethanol
CID 15856855
(2R)-2-[benzyl-[(2R)-non-3-yn-2-yl]amino]-2-phenylethanol
CID 10937008
(2R)-2-(dimethylamino)-2-phenylethanol
CID 10888273
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]propanal
CID 101191721
(2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol
CID 101125411
N-benzyl-N-[(1R)-1-phenylethyl]hydroxylamine
CID 15778138
(2R)-2-[methyl-[(1R)-1-phenylethyl]amino]-2-phenylethanol
CID 14738807
(2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol
CID 135032794
1-[benzyl(1-hydroxyethyl)amino]ethanol;hydrochloride
CID 173430538

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol?
The IUPAC name of (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol (CID 11267709) is (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol?
The canonical SMILES for (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol is C[C@H](/C=C/C(C)(C)C)N(Cc1ccccc1)[C@@H](CO)c1ccccc1.
What is the InChIKey of (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol?
The InChIKey is VCFNASMQRFBBHO-NAQYQCNUSA-N. The full InChI is InChI=1S/C23H31NO/c1-19(15-16-23(2,3)4)24(17-20-11-7-5-8-12-20)22(18-25)21-13-9-6-10-14-21/h5-16,19,22,25H,17-18H2,1-4H3/b16-15+/t19-,22+/m1/s1.
What are the key properties of (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol?
(2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol has a molecular weight of 337.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol is sourced from PubChem (CID 11267709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).