3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine

C17H27NO — CID 104990469

IUPAC3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine
SMILESCc1cc(C)c(C(N)CCC2CCCCO2)cc1C
InChIInChI=1S/C17H27NO/c1-12-10-14(3)16(11-13(12)2)17(18)8-7-15-6-4-5-9-19-15/h10-11,15,17H,4-9,18H2,1-3H3
InChIKeyFKDPXFGOTUCXRN-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.96
Rot. Bonds4

About 3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine

3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine (PubChem CID 104990469) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine
PubChem CID104990469
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine
SMILESCc1cc(C)c(C(N)CCC2CCCCO2)cc1C
InChIInChI=1S/C17H27NO/c1-12-10-14(3)16(11-13(12)2)17(18)8-7-15-6-4-5-9-19-15/h10-11,15,17H,4-9,18H2,1-3H3
InChIKeyFKDPXFGOTUCXRN-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(oxan-2-yl)-1-(2,3,5,6-tetramethylphenyl)propan-1-amine
CID 63952126
1-(2,5-dimethylthiophen-3-yl)-3-(oxan-2-yl)propan-1-amine
CID 63953738
1-(2-methoxy-5-methylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63950936
1-(2,5-dibromothiophen-3-yl)-3-(oxan-2-yl)propan-1-amine
CID 63951729
3-(oxolan-2-yl)-1-(2,3,5,6-tetramethylphenyl)propan-1-amine
CID 65155041
1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953532
1-(4-fluoro-2,6-dimethylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 106877357
1-(5-chloro-2-methylphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 104993670
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 105013577
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953943
2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
1-(4-methoxy-3,5-dimethylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 83056985

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine?
The IUPAC name of 3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine (CID 104990469) is 3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine.
What is the SMILES notation for 3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine?
The canonical SMILES for 3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine is Cc1cc(C)c(C(N)CCC2CCCCO2)cc1C.
What is the InChIKey of 3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine?
The InChIKey is FKDPXFGOTUCXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-12-10-14(3)16(11-13(12)2)17(18)8-7-15-6-4-5-9-19-15/h10-11,15,17H,4-9,18H2,1-3H3.
What are the key properties of 3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine?
3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine is sourced from PubChem (CID 104990469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).