4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one

C16H33NO — CID 170222759

IUPAC4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one
SMILESCCCC(CNCC(C)C(C)CC)C(=O)C(C)C
InChIInChI=1S/C16H33NO/c1-7-9-15(16(18)12(3)4)11-17-10-14(6)13(5)8-2/h12-15,17H,7-11H2,1-6H3
InChIKeyVULPLMJRKPZHGH-UHFFFAOYSA-N
MW255.45 g/mol
LogP3.90
Rot. Bonds10

About 4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one

4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one (PubChem CID 170222759) has the molecular formula C16H33NO and a molecular weight of 255.45 g/mol. Its IUPAC name is 4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one.

Molecular Properties

Compound Name4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one
PubChem CID170222759
Molecular FormulaC16H33NO
Molecular Weight255.45 g/mol
Exact Mass255.26
IUPAC Name4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one
SMILESCCCC(CNCC(C)C(C)CC)C(=O)C(C)C
InChIInChI=1S/C16H33NO/c1-7-9-15(16(18)12(3)4)11-17-10-14(6)13(5)8-2/h12-15,17H,7-11H2,1-6H3
InChIKeyVULPLMJRKPZHGH-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-fluoroethyl)-2-methylheptan-3-one
CID 166106889
(4R)-2,4-dimethylheptan-3-one
CID 6999069
2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one
CID 130441179
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
4-butyl-2-methyloctan-3-one
CID 171426152
(3R)-3,4-dimethylheptane
CID 59819300
2-[(2-methylpropanoylamino)methyl]pentanoic acid
CID 65218926
5,7-diethyl-4,8-dimethylundecan-6-one
CID 139977052
(5R)-4-amino-2,5-dimethylheptan-3-one
CID 59877270
N-[(2R)-3-methylpentan-2-yl]propanamide
CID 145216410
(2S,3S)-3-methyl-2-(propylamino)pentanoic acid
CID 140981705
N-butan-2-yl-2-propylpentanamide
CID 115532227

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one?
The IUPAC name of 4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one (CID 170222759) is 4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one.
What is the SMILES notation for 4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one?
The canonical SMILES for 4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one is CCCC(CNCC(C)C(C)CC)C(=O)C(C)C.
What is the InChIKey of 4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one?
The InChIKey is VULPLMJRKPZHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO/c1-7-9-15(16(18)12(3)4)11-17-10-14(6)13(5)8-2/h12-15,17H,7-11H2,1-6H3.
What are the key properties of 4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one?
4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one has a molecular weight of 255.45 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one is sourced from PubChem (CID 170222759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).