2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine

C12H21N — CID 91332489

IUPAC2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine
SMILESCC(C)C1=CCCCC(C(C)C)=N1
InChIInChI=1S/C12H21N/c1-9(2)11-7-5-6-8-12(13-11)10(3)4/h7,9-10H,5-6,8H2,1-4H3
InChIKeyUVMSETVFQDNRJV-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.81
Rot. Bonds2

About 2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine

2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine (PubChem CID 91332489) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine
PubChem CID91332489
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine
SMILESCC(C)C1=CCCCC(C(C)C)=N1
InChIInChI=1S/C12H21N/c1-9(2)11-7-5-6-8-12(13-11)10(3)4/h7,9-10H,5-6,8H2,1-4H3
InChIKeyUVMSETVFQDNRJV-UHFFFAOYSA-N
XLogP3.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4,6-Trimethyl-3,4-dihydropyridine
CID 90994023
4-Ethyl-2,6-dimethyl-3,4-dihydropyridine
CID 56618361
2,6-Dimethyl-4-propyl-3,4-dihydropyridine
CID 57200011
2,3,5-tri(propan-2-yl)-3H-pyrrole
CID 58164588
2,5-di(propan-2-yl)-3H-pyrrole
CID 58428380
5-methyl-2-propan-2-yl-3H-pyrrole
CID 58746479
2,4,5-tri(propan-2-yl)-3H-pyrrole
CID 59300719
2-methyl-3,5-di(propan-2-yl)-3H-pyrrole
CID 68404618
3-Methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine
CID 70871098
2-butan-2-yl-5-methyl-3H-pyrrole
CID 89296016
(Z)-4,6-dimethyl-N-prop-1-en-2-ylhept-3-en-2-imine
CID 89319148
(4S)-2,6-ditert-butyl-4-methyl-3,4-dihydropyridine
CID 89789285

Frequently Asked Questions

What is the IUPAC name of 2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine?
The IUPAC name of 2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine (CID 91332489) is 2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine.
What is the SMILES notation for 2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine?
The canonical SMILES for 2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine is CC(C)C1=CCCCC(C(C)C)=N1.
What is the InChIKey of 2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine?
The InChIKey is UVMSETVFQDNRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9(2)11-7-5-6-8-12(13-11)10(3)4/h7,9-10H,5-6,8H2,1-4H3.
What are the key properties of 2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine?
2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine has a molecular weight of 179.31 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-di(propan-2-yl)-4,5-dihydro-3H-azepine is sourced from PubChem (CID 91332489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).