N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine

C18H29NO — CID 115846940

IUPACN-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCOCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H29NO/c1-4-9-19-18(13-16-7-10-20-11-8-16)17-6-5-14(2)15(3)12-17/h5-6,12,16,18-19H,4,7-11,13H2,1-3H3
InChIKeyPPCVVWKXIIQGBX-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.16
Rot. Bonds6

About N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine

N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine (PubChem CID 115846940) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
PubChem CID115846940
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC NameN-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCOCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H29NO/c1-4-9-19-18(13-16-7-10-20-11-8-16)17-6-5-14(2)15(3)12-17/h5-6,12,16,18-19H,4,7-11,13H2,1-3H3
InChIKeyPPCVVWKXIIQGBX-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-cyclohexyl-1-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 43493979
N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 115847097
N-[1-(4-fluoro-2-methylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 81276755
N-[1-(3-bromo-4-methylphenyl)-2-cyclopentylethyl]propan-1-amine
CID 115847441
N-[2-(oxolan-3-yl)-1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 103987493
N-[1-(4-ethylphenyl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 103987410
N-[1-(3-bromo-5-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 107945548
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 114330620
N-[1-(2-methoxyphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 62608474
N-[1-(2,5-dimethylphenyl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 103987411
N-[1-(1-benzofuran-2-yl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 63091681
1-(3,4-dimethylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156280

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine (CID 115846940) is N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine is CCCNC(CC1CCOCC1)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
The InChIKey is PPCVVWKXIIQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-4-9-19-18(13-16-7-10-20-11-8-16)17-6-5-14(2)15(3)12-17/h5-6,12,16,18-19H,4,7-11,13H2,1-3H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115846940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).