1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol

C18H31NO — CID 82315751

IUPAC1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol
SMILESCCCCCCc1ccc(C(O)C(NC)C(C)C)cc1
InChIInChI=1S/C18H31NO/c1-5-6-7-8-9-15-10-12-16(13-11-15)18(20)17(19-4)14(2)3/h10-14,17-20H,5-9H2,1-4H3
InChIKeyQLBHXVHXPZESGV-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.09
Rot. Bonds9

About 1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol

1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol (PubChem CID 82315751) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol.

Molecular Properties

Compound Name1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol
PubChem CID82315751
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol
SMILESCCCCCCc1ccc(C(O)C(NC)C(C)C)cc1
InChIInChI=1S/C18H31NO/c1-5-6-7-8-9-15-10-12-16(13-11-15)18(20)17(19-4)14(2)3/h10-14,17-20H,5-9H2,1-4H3
InChIKeyQLBHXVHXPZESGV-UHFFFAOYSA-N
XLogP4.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 67859464
bis(4-tridecylphenyl)methanol
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CID 135162597
2-amino-1-(4-butylphenyl)-3-methylbutan-1-ol
CID 112512257
1-[4-(4-hexylphenyl)phenyl]propan-1-ol
CID 19979106
2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol
CID 110177895
2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol
CID 110177881
1-[4-(4-pentylphenyl)phenyl]ethanol
CID 14297725
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol?
The IUPAC name of 1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol (CID 82315751) is 1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol.
What is the SMILES notation for 1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol?
The canonical SMILES for 1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol is CCCCCCc1ccc(C(O)C(NC)C(C)C)cc1.
What is the InChIKey of 1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol?
The InChIKey is QLBHXVHXPZESGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-6-7-8-9-15-10-12-16(13-11-15)18(20)17(19-4)14(2)3/h10-14,17-20H,5-9H2,1-4H3.
What are the key properties of 1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol?
1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol has a molecular weight of 277.45 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol is sourced from PubChem (CID 82315751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).