1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol

C20H37NO2 — CID 142121434

IUPAC1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol
SMILESCCC(C)C(=O)CN.CCCC(C)C.Cc1cccc(CO)c1
InChIInChI=1S/C8H10O.C6H13NO.C6H14/c1-7-3-2-4-8(5-7)6-9;1-3-5(2)6(8)4-7;1-4-5-6(2)3/h2-5,9H,6H2,1H3;5H,3-4,7H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyCCJJEIPMQREZOH-UHFFFAOYSA-N
MW323.52 g/mol
LogP4.49
Rot. Bonds6

About 1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol

1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol (PubChem CID 142121434) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is 1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol.

Molecular Properties

Compound Name1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol
PubChem CID142121434
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol
SMILESCCC(C)C(=O)CN.CCCC(C)C.Cc1cccc(CO)c1
InChIInChI=1S/C8H10O.C6H13NO.C6H14/c1-7-3-2-4-8(5-7)6-9;1-3-5(2)6(8)4-7;1-4-5-6(2)3/h2-5,9H,6H2,1H3;5H,3-4,7H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyCCJJEIPMQREZOH-UHFFFAOYSA-N
XLogP4.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886
(3-pentan-2-ylsulfanylphenyl)methanol
CID 107887985
ethyl 2-[(3-methylphenyl)methylamino]butanoate
CID 64669137
3-[(3-methylphenyl)methylsulfinyl]pentan-1-amine
CID 81333511
ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane
CID 142121532
ethane;methanol;1-methyl-3-(3-methylbutyl)benzene
CID 144705800
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
4-methyl-N-[(3-methylphenyl)methyl]pentanamide
CID 134063149
2-methyl-N'-[(3-methylphenyl)methyl]butanimidamide
CID 123979785
5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
CID 116582892
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
1-amino-3-(3-methylphenoxy)butan-2-one
CID 82401994

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol?
The IUPAC name of 1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol (CID 142121434) is 1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol.
What is the SMILES notation for 1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol?
The canonical SMILES for 1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol is CCC(C)C(=O)CN.CCCC(C)C.Cc1cccc(CO)c1.
What is the InChIKey of 1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol?
The InChIKey is CCJJEIPMQREZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C6H13NO.C6H14/c1-7-3-2-4-8(5-7)6-9;1-3-5(2)6(8)4-7;1-4-5-6(2)3/h2-5,9H,6H2,1H3;5H,3-4,7H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol?
1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol has a molecular weight of 323.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol is sourced from PubChem (CID 142121434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).