1-amino-4-butyl-3-methyloctan-2-one

C13H27NO — CID 142121996

IUPAC1-amino-4-butyl-3-methyloctan-2-one
SMILESCCCCC(CCCC)C(C)C(=O)CN
InChIInChI=1S/C13H27NO/c1-4-6-8-12(9-7-5-2)11(3)13(15)10-14/h11-12H,4-10,14H2,1-3H3
InChIKeyWNSOSKRRGOAUTO-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.15
Rot. Bonds9

About 1-amino-4-butyl-3-methyloctan-2-one

1-amino-4-butyl-3-methyloctan-2-one (PubChem CID 142121996) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 1-amino-4-butyl-3-methyloctan-2-one.

Molecular Properties

Compound Name1-amino-4-butyl-3-methyloctan-2-one
PubChem CID142121996
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name1-amino-4-butyl-3-methyloctan-2-one
SMILESCCCCC(CCCC)C(C)C(=O)CN
InChIInChI=1S/C13H27NO/c1-4-6-8-12(9-7-5-2)11(3)13(15)10-14/h11-12H,4-10,14H2,1-3H3
InChIKeyWNSOSKRRGOAUTO-UHFFFAOYSA-N
XLogP3.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-methyl-3-propylheptanoate
CID 123579979
ethyl 3-ethyl-2-methylheptanoate
CID 144913747
2-methyl-3-tetradecylheptadecanoic acid
CID 176900342
(3S,4S)-1-amino-4-ethoxy-3-methylpentan-2-one
CID 89043198
3-dodecyl-2-methylicosanethioic S-acid
CID 87328108
1-chloropentyl 2-aminoacetate
CID 155272437
2-methylhexanamide
CID 2828737
4-propan-2-yloctan-1-amine
CID 126657786
3-methylheptan-1-amine;propan-2-one
CID 145353822
2-bromo-3-butylheptanamide
CID 174327327
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
ethyl 3-(1-hydroxyethyl)heptanoate
CID 154713788

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-butyl-3-methyloctan-2-one?
The IUPAC name of 1-amino-4-butyl-3-methyloctan-2-one (CID 142121996) is 1-amino-4-butyl-3-methyloctan-2-one.
What is the SMILES notation for 1-amino-4-butyl-3-methyloctan-2-one?
The canonical SMILES for 1-amino-4-butyl-3-methyloctan-2-one is CCCCC(CCCC)C(C)C(=O)CN.
What is the InChIKey of 1-amino-4-butyl-3-methyloctan-2-one?
The InChIKey is WNSOSKRRGOAUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-4-6-8-12(9-7-5-2)11(3)13(15)10-14/h11-12H,4-10,14H2,1-3H3.
What are the key properties of 1-amino-4-butyl-3-methyloctan-2-one?
1-amino-4-butyl-3-methyloctan-2-one has a molecular weight of 213.36 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-butyl-3-methyloctan-2-one is sourced from PubChem (CID 142121996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).