1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol

C17H27NO — CID 142838917

IUPAC1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol
SMILESC=CCc1cccc(C(O)(CC)C(C)CN(C)C)c1
InChIInChI=1S/C17H27NO/c1-6-9-15-10-8-11-16(12-15)17(19,7-2)14(3)13-18(4)5/h6,8,10-12,14,19H,1,7,9,13H2,2-5H3
InChIKeyVVVYHUAZUJVYNL-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.21
Rot. Bonds7

About 1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol

1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol (PubChem CID 142838917) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol.

Molecular Properties

Compound Name1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol
PubChem CID142838917
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol
SMILESC=CCc1cccc(C(O)(CC)C(C)CN(C)C)c1
InChIInChI=1S/C17H27NO/c1-6-9-15-10-8-11-16(12-15)17(19,7-2)14(3)13-18(4)5/h6,8,10-12,14,19H,1,7,9,13H2,2-5H3
InChIKeyVVVYHUAZUJVYNL-UHFFFAOYSA-N
XLogP3.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.21
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,3R)-1-(dimethylamino)-3-(3-fluorophenyl)-2-methylpentan-3-ol
CID 59958915
(2R,3R)-1-(dimethylamino)-2-methyl-3-(3-methylsulfanylphenyl)pentan-3-ol;hydrochloride
CID 162309732
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376
4-[1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol
CID 90893051
2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 86624368
(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
CID 688064
3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 161129604
3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride
CID 139941602
[3-[(2R,3S)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] N-(4-propan-2-ylphenyl)carbamate
CID 68830502
bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 11988786
2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 160584558
(2S,3R)-3-deuteriooxy-N,N,2-trimethyl-3,4-diphenylbutan-1-amine
CID 87815163

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol?
The IUPAC name of 1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol (CID 142838917) is 1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol.
What is the SMILES notation for 1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol?
The canonical SMILES for 1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol is C=CCc1cccc(C(O)(CC)C(C)CN(C)C)c1.
What is the InChIKey of 1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol?
The InChIKey is VVVYHUAZUJVYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-6-9-15-10-8-11-16(12-15)17(19,7-2)14(3)13-18(4)5/h6,8,10-12,14,19H,1,7,9,13H2,2-5H3.
What are the key properties of 1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol?
1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol has a molecular weight of 261.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol is sourced from PubChem (CID 142838917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).