1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

C19H31NO — CID 63512495

IUPAC1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCCCNC1CC(C)(C)CCc2c(OCC)ccc(C)c21
InChIInChI=1S/C19H31NO/c1-6-12-20-16-13-19(4,5)11-10-15-17(21-7-2)9-8-14(3)18(15)16/h8-9,16,20H,6-7,10-13H2,1-5H3
InChIKeyFPXXXNLGRCZTRU-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.80
Rot. Bonds5

About 1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (PubChem CID 63512495) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.

Molecular Properties

Compound Name1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
PubChem CID63512495
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCCCNC1CC(C)(C)CCc2c(OCC)ccc(C)c21
InChIInChI=1S/C19H31NO/c1-6-12-20-16-13-19(4,5)11-10-15-17(21-7-2)9-8-14(3)18(15)16/h8-9,16,20H,6-7,10-13H2,1-5H3
InChIKeyFPXXXNLGRCZTRU-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The IUPAC name of 1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (CID 63512495) is 1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.
What is the SMILES notation for 1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The canonical SMILES for 1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is CCCNC1CC(C)(C)CCc2c(OCC)ccc(C)c21.
What is the InChIKey of 1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The InChIKey is FPXXXNLGRCZTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-6-12-20-16-13-19(4,5)11-10-15-17(21-7-2)9-8-14(3)18(15)16/h8-9,16,20H,6-7,10-13H2,1-5H3.
What are the key properties of 1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine has a molecular weight of 289.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is sourced from PubChem (CID 63512495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).