1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one

C14H21NO — CID 70321835

IUPAC1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one
SMILESCc1cc(CN)ccc1C(=O)CC(C)(C)C
InChIInChI=1S/C14H21NO/c1-10-7-11(9-15)5-6-12(10)13(16)8-14(2,3)4/h5-7H,8-9,15H2,1-4H3
InChIKeyHUZRGSMJUIOCKJ-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.07
Rot. Bonds3

About 1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one

1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one (PubChem CID 70321835) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one
PubChem CID70321835
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one
SMILESCc1cc(CN)ccc1C(=O)CC(C)(C)C
InChIInChI=1S/C14H21NO/c1-10-7-11(9-15)5-6-12(10)13(16)8-14(2,3)4/h5-7H,8-9,15H2,1-4H3
InChIKeyHUZRGSMJUIOCKJ-UHFFFAOYSA-N
XLogP3.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 82498362
1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone
CID 58073973
ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen
CID 143346324
1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one
CID 146009717
4-amino-1-(3,4-dimethylphenyl)-4-methylpentan-2-one
CID 116581156
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727274
3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 82498713
(3-tert-butyl-4-methylphenyl)methanamine
CID 59108911
ethyl 2-(3-methyl-4-propanoylphenyl)acetate
CID 134633131
4-(hydroxymethyl)-2-methylbenzamide
CID 69484226
4-(aminomethyl)-2-methylaniline
CID 18727732
4-(aminomethyl)phthalic acid;hydrochloride
CID 138040223

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one (CID 70321835) is 1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one is Cc1cc(CN)ccc1C(=O)CC(C)(C)C.
What is the InChIKey of 1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one?
The InChIKey is HUZRGSMJUIOCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-10-7-11(9-15)5-6-12(10)13(16)8-14(2,3)4/h5-7H,8-9,15H2,1-4H3.
What are the key properties of 1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one?
1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 70321835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).