3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine

C18H29NO — CID 3132847

IUPAC3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine
SMILESCCC1(C)CC(C(CCN)c2ccc(C)cc2)CCO1
InChIInChI=1S/C18H29NO/c1-4-18(3)13-16(10-12-20-18)17(9-11-19)15-7-5-14(2)6-8-15/h5-8,16-17H,4,9-13,19H2,1-3H3
InChIKeyFKIKVSPOZMICEV-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.02
Rot. Bonds5

About 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine

3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine (PubChem CID 3132847) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine
PubChem CID3132847
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine
SMILESCCC1(C)CC(C(CCN)c2ccc(C)cc2)CCO1
InChIInChI=1S/C18H29NO/c1-4-18(3)13-16(10-12-20-18)17(9-11-19)15-7-5-14(2)6-8-15/h5-8,16-17H,4,9-13,19H2,1-3H3
InChIKeyFKIKVSPOZMICEV-UHFFFAOYSA-N
XLogP4.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine?
The IUPAC name of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine (CID 3132847) is 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine is CCC1(C)CC(C(CCN)c2ccc(C)cc2)CCO1.
What is the InChIKey of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine?
The InChIKey is FKIKVSPOZMICEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-4-18(3)13-16(10-12-20-18)17(9-11-19)15-7-5-14(2)6-8-15/h5-8,16-17H,4,9-13,19H2,1-3H3.
What are the key properties of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine?
3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 3132847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).