(2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol

C21H27NO — CID 178185677

IUPAC(2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol
SMILESC=CC[C@@](O)(CC)[C@@H](C)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NO/c1-4-16-21(23,5-2)18(3)22(20-14-10-7-11-15-20)17-19-12-8-6-9-13-19/h4,6-15,18,23H,1,5,16-17H2,2-3H3/t18-,21+/m1/s1
InChIKeyZYWXVRICAOZRQN-NQIIRXRSSA-N
MW309.45 g/mol
LogP4.80
Rot. Bonds8

About (2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol

(2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol (PubChem CID 178185677) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol
PubChem CID178185677
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol
SMILESC=CC[C@@](O)(CC)[C@@H](C)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NO/c1-4-16-21(23,5-2)18(3)22(20-14-10-7-11-15-20)17-19-12-8-6-9-13-19/h4,6-15,18,23H,1,5,16-17H2,2-3H3/t18-,21+/m1/s1
InChIKeyZYWXVRICAOZRQN-NQIIRXRSSA-N
XLogP4.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(N-ethylanilino)-3-methylhex-5-en-3-ol
CID 178185639
(2R,3S)-2-[benzyl(methyl)amino]-3-methylhex-5-en-3-ol
CID 178185650
1-(N-benzylanilino)ethanol
CID 19010703
(2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol
CID 178185644
(3R)-3-ethyl-2-methylhex-5-en-3-ol
CID 59911066
(5S)-5-benzyl-4-prop-2-enylocta-1,7-dien-4-ol
CID 10945056
2-(N-propan-2-ylanilino)ethane-1,1,1-triol
CID 54242870
N-benzyl-N-ethylprop-2-en-1-amine;hydrochloride
CID 173066031
3-[benzyl(methyl)amino]-2-methylbutan-2-ol
CID 130666424
N-benzyl-N-ethenylpropan-2-amine
CID 67948019
N-benzyl-N-(4-methylhex-1-en-3-yl)hydroxylamine
CID 10059288
(1R,2R,3S)-3-benzyl-2-methyl-1-phenylpentane-1,3-diol
CID 11055205

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol?
The IUPAC name of (2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol (CID 178185677) is (2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol.
What is the SMILES notation for (2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol?
The canonical SMILES for (2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol is C=CC[C@@](O)(CC)[C@@H](C)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol?
The InChIKey is ZYWXVRICAOZRQN-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H27NO/c1-4-16-21(23,5-2)18(3)22(20-14-10-7-11-15-20)17-19-12-8-6-9-13-19/h4,6-15,18,23H,1,5,16-17H2,2-3H3/t18-,21+/m1/s1.
What are the key properties of (2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol?
(2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol has a molecular weight of 309.45 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol is sourced from PubChem (CID 178185677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).