(2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol

C16H25NO2 — CID 178185644

IUPAC(2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@@H](C)N(CCOC)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-5-11-16(3,18)14(2)17(12-13-19-4)15-9-7-6-8-10-15/h5-10,14,18H,1,11-13H2,2-4H3/t14-,16+/m1/s1
InChIKeyBXMCQSCQOSZBRX-ZBFHGGJFSA-N
MW263.38 g/mol
LogP2.86
Rot. Bonds8

About (2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol

(2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol (PubChem CID 178185644) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol
PubChem CID178185644
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@@H](C)N(CCOC)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-5-11-16(3,18)14(2)17(12-13-19-4)15-9-7-6-8-10-15/h5-10,14,18H,1,11-13H2,2-4H3/t14-,16+/m1/s1
InChIKeyBXMCQSCQOSZBRX-ZBFHGGJFSA-N
XLogP2.86
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol
CID 178185645
(2R,3S)-2-[benzyl(methyl)amino]-3-methylhex-5-en-3-ol
CID 178185650
(2R,3S)-2-(N-benzylanilino)-3-ethylhex-5-en-3-ol
CID 178185677
2-(N-hydroxyanilino)-2-methylpent-4-en-1-ol
CID 86253391
N,N,N',N'-tetrakis(2-methoxyethyl)-1,2-diphenylethane-1,2-diamine
CID 613655
2-(N-propan-2-ylanilino)ethane-1,1,1-triol
CID 54242870
2-chloro-N-(2-methoxyethyl)-N-phenylpropanamide
CID 23325989
(1R)-1-[4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82951638
1-[benzyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42836990
N-[(1S)-1-phenylethyl]-N-prop-2-enylaniline
CID 93477605
2-[2-methoxyethyl(propan-2-yl)amino]-1-phenylpropan-1-ol
CID 82960332

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol?
The IUPAC name of (2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol (CID 178185644) is (2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol.
What is the SMILES notation for (2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol?
The canonical SMILES for (2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol is C=CC[C@](C)(O)[C@@H](C)N(CCOC)c1ccccc1.
What is the InChIKey of (2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol?
The InChIKey is BXMCQSCQOSZBRX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-11-16(3,18)14(2)17(12-13-19-4)15-9-7-6-8-10-15/h5-10,14,18H,1,11-13H2,2-4H3/t14-,16+/m1/s1.
What are the key properties of (2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol?
(2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol has a molecular weight of 263.38 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol is sourced from PubChem (CID 178185644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).