(2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol

C18H29NO3 — CID 178185645

IUPAC(2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@@H](C)N(CCCCO)c1ccc(OC)cc1
InChIInChI=1S/C18H29NO3/c1-5-12-18(3,21)15(2)19(13-6-7-14-20)16-8-10-17(22-4)11-9-16/h5,8-11,15,20-21H,1,6-7,12-14H2,2-4H3/t15-,18+/m1/s1
InChIKeyNAKNEPNXCRKJKL-QAPCUYQASA-N
MW307.43 g/mol
LogP2.99
Rot. Bonds10

About (2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol

(2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol (PubChem CID 178185645) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol
PubChem CID178185645
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@@H](C)N(CCCCO)c1ccc(OC)cc1
InChIInChI=1S/C18H29NO3/c1-5-12-18(3,21)15(2)19(13-6-7-14-20)16-8-10-17(22-4)11-9-16/h5,8-11,15,20-21H,1,6-7,12-14H2,2-4H3/t15-,18+/m1/s1
InChIKeyNAKNEPNXCRKJKL-QAPCUYQASA-N
XLogP2.99
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[N-(2-methoxyethyl)anilino]-3-methylhex-5-en-3-ol
CID 178185644
5-[N-(3-aminopropyl)-4-methoxyanilino]pentan-1-ol
CID 62227300
2-(N-benzhydryl-4-methoxyanilino)ethanol
CID 67427582
(1S)-1-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-en-1-ol
CID 140533860
5-(4-methoxyanilino)-7-methylnon-8-en-1-ol
CID 102336379
(5S)-5-(4-methoxyphenoxy)hexan-1-ol
CID 11436040
(2R,3S)-2-[benzyl(methyl)amino]-3-methylhex-5-en-3-ol
CID 178185650
1-bromo-2-(4-methoxyphenyl)pent-4-en-2-ol
CID 102472331
methyl N-(4-methoxyphenyl)-N-pent-4-enylcarbamate
CID 71344369
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pentan-1-ol
CID 11631217
(1S)-1-(4-methoxyphenyl)pentane-1,5-diol
CID 92859928
(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
CID 125045208

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol?
The IUPAC name of (2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol (CID 178185645) is (2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol.
What is the SMILES notation for (2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol?
The canonical SMILES for (2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol is C=CC[C@](C)(O)[C@@H](C)N(CCCCO)c1ccc(OC)cc1.
What is the InChIKey of (2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol?
The InChIKey is NAKNEPNXCRKJKL-QAPCUYQASA-N. The full InChI is InChI=1S/C18H29NO3/c1-5-12-18(3,21)15(2)19(13-6-7-14-20)16-8-10-17(22-4)11-9-16/h5,8-11,15,20-21H,1,6-7,12-14H2,2-4H3/t15-,18+/m1/s1.
What are the key properties of (2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol?
(2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol has a molecular weight of 307.43 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[N-(4-hydroxybutyl)-4-methoxyanilino]-3-methylhex-5-en-3-ol is sourced from PubChem (CID 178185645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).