2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one

C16H25NO — CID 116923387

IUPAC2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one
SMILESCC(C)Cc1ccc(C(=O)C(CN)C(C)C)cc1
InChIInChI=1S/C16H25NO/c1-11(2)9-13-5-7-14(8-6-13)16(18)15(10-17)12(3)4/h5-8,11-12,15H,9-10,17H2,1-4H3
InChIKeyPVFGCKIWOZSOGR-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.30
Rot. Bonds6

About 2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one

2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one (PubChem CID 116923387) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one
PubChem CID116923387
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one
SMILESCC(C)Cc1ccc(C(=O)C(CN)C(C)C)cc1
InChIInChI=1S/C16H25NO/c1-11(2)9-13-5-7-14(8-6-13)16(18)15(10-17)12(3)4/h5-8,11-12,15H,9-10,17H2,1-4H3
InChIKeyPVFGCKIWOZSOGR-UHFFFAOYSA-N
XLogP3.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
CID 116863838
amino 4-(2-methylpropyl)benzoate
CID 163714335
2-(methylamino)-1-[4-(2-methylpropyl)phenyl]butan-1-one
CID 112512195
[4-[(dimethylamino)methyl]phenyl]-[4-(2-methylpropyl)phenyl]methanone
CID 58820967
(4-iodophenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43338104
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
2-(cyclopropylamino)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 112514525
1-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]ethanone
CID 165436365
4-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzoic acid
CID 65227428
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate
CID 47006811

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one?
The IUPAC name of 2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one (CID 116923387) is 2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one is CC(C)Cc1ccc(C(=O)C(CN)C(C)C)cc1.
What is the InChIKey of 2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one?
The InChIKey is PVFGCKIWOZSOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-11(2)9-13-5-7-14(8-6-13)16(18)15(10-17)12(3)4/h5-8,11-12,15H,9-10,17H2,1-4H3.
What are the key properties of 2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one?
2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one is sourced from PubChem (CID 116923387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).