7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine

C19H35N — CID 71119988

IUPAC7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine
SMILESC/C=C\C1=C(CC(C)CC(C)C)N(C)CCCC1(C)C
InChIInChI=1S/C19H35N/c1-8-10-17-18(14-16(4)13-15(2)3)20(7)12-9-11-19(17,5)6/h8,10,15-16H,9,11-14H2,1-7H3/b10-8-
InChIKeyGAZWGKCWKFSXRZ-NTMALXAHSA-N
MW277.50 g/mol
LogP5.64
Rot. Bonds5

About 7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine

7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine (PubChem CID 71119988) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is 7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine
PubChem CID71119988
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC Name7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine
SMILESC/C=C\C1=C(CC(C)CC(C)C)N(C)CCCC1(C)C
InChIInChI=1S/C19H35N/c1-8-10-17-18(14-16(4)13-15(2)3)20(7)12-9-11-19(17,5)6/h8,10,15-16H,9,11-14H2,1-7H3/b10-8-
InChIKeyGAZWGKCWKFSXRZ-NTMALXAHSA-N
XLogP5.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.50
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine?
The IUPAC name of 7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine (CID 71119988) is 7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine.
What is the SMILES notation for 7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine?
The canonical SMILES for 7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine is C/C=C\C1=C(CC(C)CC(C)C)N(C)CCCC1(C)C.
What is the InChIKey of 7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine?
The InChIKey is GAZWGKCWKFSXRZ-NTMALXAHSA-N. The full InChI is InChI=1S/C19H35N/c1-8-10-17-18(14-16(4)13-15(2)3)20(7)12-9-11-19(17,5)6/h8,10,15-16H,9,11-14H2,1-7H3/b10-8-.
What are the key properties of 7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine?
7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine has a molecular weight of 277.50 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethylpentyl)-1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine is sourced from PubChem (CID 71119988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).