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

C17H29N — CID 71119984

IUPAC7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine
SMILESC/C=C\C1=C(C2C(C)CC2C)NCCCC1(C)C
InChIInChI=1S/C17H29N/c1-6-8-14-16(15-12(2)11-13(15)3)18-10-7-9-17(14,4)5/h6,8,12-13,15,18H,7,9-11H2,1-5H3/b8-6-
InChIKeyKUBRTPFCIWKHST-VURMDHGXSA-N
MW247.43 g/mol
LogP4.52
Rot. Bonds2

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

7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine (PubChem CID 71119984) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine.

Molecular Properties

Compound Name7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine
PubChem CID71119984
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine
SMILESC/C=C\C1=C(C2C(C)CC2C)NCCCC1(C)C
InChIInChI=1S/C17H29N/c1-6-8-14-16(15-12(2)11-13(15)3)18-10-7-9-17(14,4)5/h6,8,12-13,15,18H,7,9-11H2,1-5H3/b8-6-
InChIKeyKUBRTPFCIWKHST-VURMDHGXSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
The IUPAC name of 7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine (CID 71119984) is 7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine.
What is the SMILES notation for 7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
The canonical SMILES for 7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine is C/C=C\C1=C(C2C(C)CC2C)NCCCC1(C)C.
What is the InChIKey of 7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
The InChIKey is KUBRTPFCIWKHST-VURMDHGXSA-N. The full InChI is InChI=1S/C17H29N/c1-6-8-14-16(15-12(2)11-13(15)3)18-10-7-9-17(14,4)5/h6,8,12-13,15,18H,7,9-11H2,1-5H3/b8-6-.
What are the key properties of 7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine has a molecular weight of 247.43 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethylcyclobutyl)-5,5-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine is sourced from PubChem (CID 71119984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).