1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine

C14H27N — CID 161032505

IUPAC1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
SMILESCC(C)C1=C(C(C)C)C(C)N(C)CCC1
InChIInChI=1S/C14H27N/c1-10(2)13-8-7-9-15(6)12(5)14(13)11(3)4/h10-12H,7-9H2,1-6H3
InChIKeyLRSGJIZYDGLZEY-UHFFFAOYSA-N
MW209.38 g/mol
LogP3.71
Rot. Bonds2

About 1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine

1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine (PubChem CID 161032505) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is 1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
PubChem CID161032505
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Name1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
SMILESCC(C)C1=C(C(C)C)C(C)N(C)CCC1
InChIInChI=1S/C14H27N/c1-10(2)13-8-7-9-15(6)12(5)14(13)11(3)4/h10-12H,7-9H2,1-6H3
InChIKeyLRSGJIZYDGLZEY-UHFFFAOYSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine (CID 161032505) is 1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine is CC(C)C1=C(C(C)C)C(C)N(C)CCC1.
What is the InChIKey of 1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine?
The InChIKey is LRSGJIZYDGLZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N/c1-10(2)13-8-7-9-15(6)12(5)14(13)11(3)4/h10-12H,7-9H2,1-6H3.
What are the key properties of 1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine?
1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine has a molecular weight of 209.38 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 161032505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).