1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol

C18H29NO — CID 46006709

IUPAC1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc(C)cc1)CC(C)C
InChIInChI=1S/C18H29NO/c1-5-6-7-18(20)14-19(12-15(2)3)13-17-10-8-16(4)9-11-17/h5,8-11,15,18,20H,1,6-7,12-14H2,2-4H3
InChIKeyXIBAXMYLBVHSAA-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.78
Rot. Bonds9

About 1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol

1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol (PubChem CID 46006709) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol
PubChem CID46006709
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc(C)cc1)CC(C)C
InChIInChI=1S/C18H29NO/c1-5-6-7-18(20)14-19(12-15(2)3)13-17-10-8-16(4)9-11-17/h5,8-11,15,18,20H,1,6-7,12-14H2,2-4H3
InChIKeyXIBAXMYLBVHSAA-UHFFFAOYSA-N
XLogP3.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.78
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

1-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 46007568
1-[(3-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46007409
1-[2-methylpropyl(thiophen-3-ylmethyl)amino]hex-5-en-2-ol
CID 42682268
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 93164977
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol
CID 93160609
(2R)-1-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]hex-5-en-2-ol
CID 93146898
1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 24717275
[2-hydroxy-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42682150
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93160585
(2R)-1-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93147090
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The IUPAC name of 1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol (CID 46006709) is 1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The canonical SMILES for 1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1ccc(C)cc1)CC(C)C.
What is the InChIKey of 1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
The InChIKey is XIBAXMYLBVHSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-5-6-7-18(20)14-19(12-15(2)3)13-17-10-8-16(4)9-11-17/h5,8-11,15,18,20H,1,6-7,12-14H2,2-4H3.
What are the key properties of 1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol?
1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol has a molecular weight of 275.44 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 46006709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).