1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine

C18H29NO — CID 63952361

IUPAC1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine
SMILESCNC(CCC1CCCCO1)Cc1ccc(C)c(C)c1
InChIInChI=1S/C18H29NO/c1-14-7-8-16(12-15(14)2)13-17(19-3)9-10-18-6-4-5-11-20-18/h7-8,12,17-19H,4-6,9-11,13H2,1-3H3
InChIKeyJIQBHOCSIMUPEU-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.78
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine

1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine (PubChem CID 63952361) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine
PubChem CID63952361
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine
SMILESCNC(CCC1CCCCO1)Cc1ccc(C)c(C)c1
InChIInChI=1S/C18H29NO/c1-14-7-8-16(12-15(14)2)13-17(19-3)9-10-18-6-4-5-11-20-18/h7-8,12,17-19H,4-6,9-11,13H2,1-3H3
InChIKeyJIQBHOCSIMUPEU-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyclopentyl-1-(3,4-dimethylphenyl)-N-methylbutan-2-amine
CID 63526762
1-(3,5-difluorophenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine
CID 105412438
N-methyl-4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-amine
CID 115829168
1-(3,4-dimethylphenyl)-4-(oxolan-2-yl)butan-2-ol
CID 65167117
N-methyl-4-(oxolan-2-yl)-1-(4-propan-2-ylphenyl)butan-2-amine
CID 115844160
1-(3-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 65164492
1-(3-methylphenyl)-4-(oxan-2-yl)-N-propylbutan-2-amine
CID 63951958
1-(2-bromo-5-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115843578
1-cyclopropyl-N-methyl-4-(oxan-2-yl)butan-2-amine
CID 104986559
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115816968
4-cyclohexyl-1-(3,4-dimethylphenyl)-N-ethylbutan-2-amine
CID 63527108

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine (CID 63952361) is 1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine is CNC(CCC1CCCCO1)Cc1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine?
The InChIKey is JIQBHOCSIMUPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-14-7-8-16(12-15(14)2)13-17(19-3)9-10-18-6-4-5-11-20-18/h7-8,12,17-19H,4-6,9-11,13H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine?
1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine has a molecular weight of 275.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine is sourced from PubChem (CID 63952361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).