(2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol

C18H27NO — CID 101125411

IUPAC(2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol
SMILESC=CC[C@@H](C(C)C)N(CC=C)[C@H](CO)c1ccccc1
InChIInChI=1S/C18H27NO/c1-5-10-17(15(3)4)19(13-6-2)18(14-20)16-11-8-7-9-12-16/h5-9,11-12,15,17-18,20H,1-2,10,13-14H2,3-4H3/t17-,18+/m0/s1
InChIKeyLYDRFITVSCMPMG-ZWKOTPCHSA-N
MW273.42 g/mol
LogP3.81
Rot. Bonds9

About (2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol

(2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol (PubChem CID 101125411) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol
PubChem CID101125411
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol
SMILESC=CC[C@@H](C(C)C)N(CC=C)[C@H](CO)c1ccccc1
InChIInChI=1S/C18H27NO/c1-5-10-17(15(3)4)19(13-6-2)18(14-20)16-11-8-7-9-12-16/h5-9,11-12,15,17-18,20H,1-2,10,13-14H2,3-4H3/t17-,18+/m0/s1
InChIKeyLYDRFITVSCMPMG-ZWKOTPCHSA-N
XLogP3.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.81
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

(1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol
CID 101125405
(2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol
CID 100951400
(1S,2R)-2-[bis(prop-2-enyl)amino]-1-phenylpropan-1-ol
CID 11064277
tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
(2R)-2-(dimethylamino)-2-phenylethanol
CID 10888273
(2R)-2-[methyl-[(1R)-1-phenylethyl]amino]-2-phenylethanol
CID 14738807
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863
(2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol
CID 11267709
ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
CID 11161693
(2S,3R)-3-phenylhex-5-en-2-ol
CID 129363226
1-phenyl-N'-propan-2-yl-N,N-bis(prop-2-enyl)ethane-1,2-diamine
CID 62439187
3-phenylhexa-1,5-dien-2-ol
CID 173444348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol (CID 101125411) is (2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol is C=CC[C@@H](C(C)C)N(CC=C)[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol?
The InChIKey is LYDRFITVSCMPMG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-10-17(15(3)4)19(13-6-2)18(14-20)16-11-8-7-9-12-16/h5-9,11-12,15,17-18,20H,1-2,10,13-14H2,3-4H3/t17-,18+/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol?
(2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol has a molecular weight of 273.42 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol is sourced from PubChem (CID 101125411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).