1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol

C16H27NO — CID 114247128

IUPAC1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol
SMILESCCCCC(C)C(O)C(CN)c1ccccc1C
InChIInChI=1S/C16H27NO/c1-4-5-8-13(3)16(18)15(11-17)14-10-7-6-9-12(14)2/h6-7,9-10,13,15-16,18H,4-5,8,11,17H2,1-3H3
InChIKeyVRDLRWQPBPUWKH-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.22
Rot. Bonds7

About 1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol

1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol (PubChem CID 114247128) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol.

Molecular Properties

Compound Name1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol
PubChem CID114247128
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol
SMILESCCCCC(C)C(O)C(CN)c1ccccc1C
InChIInChI=1S/C16H27NO/c1-4-5-8-13(3)16(18)15(11-17)14-10-7-6-9-12(14)2/h6-7,9-10,13,15-16,18H,4-5,8,11,17H2,1-3H3
InChIKeyVRDLRWQPBPUWKH-UHFFFAOYSA-N
XLogP3.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 65184879
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CID 65185567
1-amino-4-methyl-2-phenylheptan-3-ol
CID 65186108
1-amino-2,5-bis(2-methylphenyl)pentan-3-ol
CID 65186565
3-amino-2-(2-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-ol
CID 79206483
2-(2-methylphenyl)decan-1-amine
CID 79421405
3-amino-1-(2-fluoro-3-methylphenyl)-2-(2-methylphenyl)propan-1-ol
CID 81478773
3-amino-1-(2-bromo-3-methylphenyl)-2-(2-methylphenyl)propan-1-ol
CID 107984152
3-ethyl-1-(2-methylphenyl)heptan-1-ol
CID 63411121
3-amino-2-(4-bromophenyl)-1-(2-methylphenyl)propan-1-ol
CID 65186404
3-amino-1-(3,5-dimethylphenyl)-2-(2-methylphenyl)propan-1-ol
CID 65186415

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol?
The IUPAC name of 1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol (CID 114247128) is 1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol.
What is the SMILES notation for 1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol?
The canonical SMILES for 1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol is CCCCC(C)C(O)C(CN)c1ccccc1C.
What is the InChIKey of 1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol?
The InChIKey is VRDLRWQPBPUWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-5-8-13(3)16(18)15(11-17)14-10-7-6-9-12(14)2/h6-7,9-10,13,15-16,18H,4-5,8,11,17H2,1-3H3.
What are the key properties of 1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol?
1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol has a molecular weight of 249.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methyl-2-(2-methylphenyl)octan-3-ol is sourced from PubChem (CID 114247128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).