3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine

C35H55NO2 — CID 143761641

IUPAC3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine
SMILESCC(=O)c1ccc(C)cc1.CC1CCc2cc(CCNC3CCOCC3)ccc2C1.CCCCC(C)CC
InChIInChI=1S/C18H27NO.C9H10O.C8H18/c1-14-2-4-17-13-15(3-5-16(17)12-14)6-9-19-18-7-10-20-11-8-18;1-7-3-5-9(6-4-7)8(2)10;1-4-6-7-8(3)5-2/h3,5,13-14,18-19H,2,4,6-12H2,1H3;3-6H,1-2H3;8H,4-7H2,1-3H3
InChIKeySWSHOMSMLIEZJV-UHFFFAOYSA-N
MW521.83 g/mol
LogP8.54
Rot. Bonds9

About 3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine

3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine (PubChem CID 143761641) has the molecular formula C35H55NO2 and a molecular weight of 521.83 g/mol. Its IUPAC name is 3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine.

Molecular Properties

Compound Name3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine
PubChem CID143761641
Molecular FormulaC35H55NO2
Molecular Weight521.83 g/mol
Exact Mass521.42
IUPAC Name3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine
SMILESCC(=O)c1ccc(C)cc1.CC1CCc2cc(CCNC3CCOCC3)ccc2C1.CCCCC(C)CC
InChIInChI=1S/C18H27NO.C9H10O.C8H18/c1-14-2-4-17-13-15(3-5-16(17)12-14)6-9-19-18-7-10-20-11-8-18;1-7-3-5-9(6-4-7)8(2)10;1-4-6-7-8(3)5-2/h3,5,13-14,18-19H,2,4,6-12H2,1H3;3-6H,1-2H3;8H,4-7H2,1-3H3
InChIKeySWSHOMSMLIEZJV-UHFFFAOYSA-N
XLogP8.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine?
The IUPAC name of 3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine (CID 143761641) is 3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine.
What is the SMILES notation for 3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine?
The canonical SMILES for 3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine is CC(=O)c1ccc(C)cc1.CC1CCc2cc(CCNC3CCOCC3)ccc2C1.CCCCC(C)CC.
What is the InChIKey of 3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine?
The InChIKey is SWSHOMSMLIEZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO.C9H10O.C8H18/c1-14-2-4-17-13-15(3-5-16(17)12-14)6-9-19-18-7-10-20-11-8-18;1-7-3-5-9(6-4-7)8(2)10;1-4-6-7-8(3)5-2/h3,5,13-14,18-19H,2,4,6-12H2,1H3;3-6H,1-2H3;8H,4-7H2,1-3H3.
What are the key properties of 3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine?
3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine has a molecular weight of 521.83 g/mol, XLogP of 8.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptane;1-(4-methylphenyl)ethanone;N-[2-(6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxan-4-amine is sourced from PubChem (CID 143761641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).