2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one

C16H25NO — CID 116603848

IUPAC2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one
SMILESCCCc1cccc(C(=O)C(CC)(CC)CN)c1
InChIInChI=1S/C16H25NO/c1-4-8-13-9-7-10-14(11-13)15(18)16(5-2,6-3)12-17/h7,9-11H,4-6,8,12,17H2,1-3H3
InChIKeyWPKCLOUWFDLEEY-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.59
Rot. Bonds7

About 2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one

2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one (PubChem CID 116603848) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one
PubChem CID116603848
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one
SMILESCCCc1cccc(C(=O)C(CC)(CC)CN)c1
InChIInChI=1S/C16H25NO/c1-4-8-13-9-7-10-14(11-13)15(18)16(5-2,6-3)12-17/h7,9-11H,4-6,8,12,17H2,1-3H3
InChIKeyWPKCLOUWFDLEEY-UHFFFAOYSA-N
XLogP3.59
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(3-propylphenyl)ethanone
CID 116548428
2-(diethylamino)-2-methyl-1-(3-propylphenyl)butan-1-one
CID 116543338
methyl 3-propylbenzoate
CID 12861009
[3-(aminomethyl)phenyl]-(4-propylphenyl)methanone
CID 116917494
(3,5-dimethylphenyl)-(3-propylphenyl)methanone
CID 115811990
2-(aminomethyl)-2-ethyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 62312850
2-(4-aminophenyl)-1-(3-propylphenyl)ethanone
CID 116549544
1-prop-1-en-2-yl-3-propylbenzene
CID 22486655
1-(3-propylphenyl)heptan-1-one
CID 115812204
2-hydroxy-1-(3-propylphenyl)pentan-1-one
CID 103453885
(4-amino-3,5-dichlorophenyl)-(3-propylphenyl)methanone
CID 116609874
1-phenyl-2-(3-propylphenyl)ethanone
CID 152762612

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one (CID 116603848) is 2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one is CCCc1cccc(C(=O)C(CC)(CC)CN)c1.
What is the InChIKey of 2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one?
The InChIKey is WPKCLOUWFDLEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-8-13-9-7-10-14(11-13)15(18)16(5-2,6-3)12-17/h7,9-11H,4-6,8,12,17H2,1-3H3.
What are the key properties of 2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one?
2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one is sourced from PubChem (CID 116603848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).