7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine

C18H33N — CID 71119992

IUPAC7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine
SMILESC/C=C\C1=C(CC(C)CC(C)C)NCCCC1(C)C
InChIInChI=1S/C18H33N/c1-7-9-16-17(13-15(4)12-14(2)3)19-11-8-10-18(16,5)6/h7,9,14-15,19H,8,10-13H2,1-6H3/b9-7-
InChIKeyZQTMRPIWJNATBF-CLFYSBASSA-N
MW263.47 g/mol
LogP5.30
Rot. Bonds5

About 7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine

7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine (PubChem CID 71119992) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is 7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine.

Molecular Properties

Compound Name7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine
PubChem CID71119992
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC Name7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine
SMILESC/C=C\C1=C(CC(C)CC(C)C)NCCCC1(C)C
InChIInChI=1S/C18H33N/c1-7-9-16-17(13-15(4)12-14(2)3)19-11-8-10-18(16,5)6/h7,9,14-15,19H,8,10-13H2,1-6H3/b9-7-
InChIKeyZQTMRPIWJNATBF-CLFYSBASSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
The IUPAC name of 7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine (CID 71119992) is 7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine.
What is the SMILES notation for 7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
The canonical SMILES for 7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine is C/C=C\C1=C(CC(C)CC(C)C)NCCCC1(C)C.
What is the InChIKey of 7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
The InChIKey is ZQTMRPIWJNATBF-CLFYSBASSA-N. The full InChI is InChI=1S/C18H33N/c1-7-9-16-17(13-15(4)12-14(2)3)19-11-8-10-18(16,5)6/h7,9,14-15,19H,8,10-13H2,1-6H3/b9-7-.
What are the key properties of 7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine has a molecular weight of 263.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethylpentyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine is sourced from PubChem (CID 71119992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).