1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one

C18H27NO — CID 116614430

IUPAC1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)CC2(CN)CCCCC2)cc1C
InChIInChI=1S/C18H27NO/c1-14-6-7-16(10-15(14)2)11-17(20)12-18(13-19)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-13,19H2,1-2H3
InChIKeyVYFUNRIBNHOICH-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.71
Rot. Bonds5

About 1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one

1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one (PubChem CID 116614430) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one
PubChem CID116614430
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)CC2(CN)CCCCC2)cc1C
InChIInChI=1S/C18H27NO/c1-14-6-7-16(10-15(14)2)11-17(20)12-18(13-19)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-13,19H2,1-2H3
InChIKeyVYFUNRIBNHOICH-UHFFFAOYSA-N
XLogP3.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)cyclohexyl]-3-(2,3-dihydro-1H-inden-5-yl)propan-2-one
CID 116614445
1-[1-(aminomethyl)cyclohexyl]-3-(2,6-dimethylphenyl)propan-2-one
CID 116614360
1-[1-(aminomethyl)cyclohexyl]-3-(3-methoxyphenyl)propan-2-one
CID 116614341
1-[1-(aminomethyl)cyclobutyl]-3-(2,3-dihydro-1H-inden-5-yl)propan-2-one
CID 116599561
1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114350536
2-(3,4-dimethylphenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447700
1-(1-aminocyclopropyl)-2-(3,4-dimethylphenyl)ethanone
CID 116576667
2-(3,4-dimethylphenyl)-1-(1-ethoxycyclohexyl)ethanone
CID 116748329
2-(3,4-dimethylphenyl)-1-(1-ethoxycyclopentyl)ethanone
CID 116747781
1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one
CID 116614498
1-[1-(aminomethyl)cyclohexyl]-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 116614454
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine
CID 115245892

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one (CID 116614430) is 1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one is Cc1ccc(CC(=O)CC2(CN)CCCCC2)cc1C.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one?
The InChIKey is VYFUNRIBNHOICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-14-6-7-16(10-15(14)2)11-17(20)12-18(13-19)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-13,19H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one?
1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one has a molecular weight of 273.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-3-(3,4-dimethylphenyl)propan-2-one is sourced from PubChem (CID 116614430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).