1-(4,4-dimethylpentan-2-yl)azepane

C13H27N — CID 130352451

IUPAC1-(4,4-dimethylpentan-2-yl)azepane
SMILESCC(CC(C)(C)C)N1CCCCCC1
InChIInChI=1S/C13H27N/c1-12(11-13(2,3)4)14-9-7-5-6-8-10-14/h12H,5-11H2,1-4H3
InChIKeyNOPNFFBTTSMDAH-UHFFFAOYSA-N
MW197.37 g/mol
LogP3.69
Rot. Bonds2

About 1-(4,4-dimethylpentan-2-yl)azepane

1-(4,4-dimethylpentan-2-yl)azepane (PubChem CID 130352451) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is 1-(4,4-dimethylpentan-2-yl)azepane.

Molecular Properties

Compound Name1-(4,4-dimethylpentan-2-yl)azepane
PubChem CID130352451
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Name1-(4,4-dimethylpentan-2-yl)azepane
SMILESCC(CC(C)(C)C)N1CCCCCC1
InChIInChI=1S/C13H27N/c1-12(11-13(2,3)4)14-9-7-5-6-8-10-14/h12H,5-11H2,1-4H3
InChIKeyNOPNFFBTTSMDAH-UHFFFAOYSA-N
XLogP3.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(4,4-dimethylpentan-2-yl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azepan-1-yl)-2-methylpentan-2-ol
CID 130905448
1-(4-piperidin-1-ylpentan-2-yl)piperidine
CID 174442116
2-amino-4-(azocan-1-yl)-2-methylpentan-1-ol
CID 64798818
4-(azocan-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 64726747
2-amino-2-methyl-4-pyrrolidin-1-ylpentanamide
CID 64726767
4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile
CID 64697350
[4-(4,4-dimethylpentan-2-yl)piperazin-1-yl]-methyl-oxo-sulfanylidene-λ6-sulfane
CID 176753366
1-(4-methylpentan-2-yl)pyrrolidine
CID 59761841
1-[1-(azacyclotetradec-1-yl)propan-2-yl]-azacyclotetradecane
CID 69225763
3-(azocan-1-yl)-N-propan-2-ylbutan-1-amine
CID 62418445
2-methyl-2-(propan-2-ylamino)-4-pyrrolidin-1-ylpentanamide
CID 64725372
N-tert-butyl-4-piperidin-1-ylpentan-1-amine
CID 55137410

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentan-2-yl)azepane?
The IUPAC name of 1-(4,4-dimethylpentan-2-yl)azepane (CID 130352451) is 1-(4,4-dimethylpentan-2-yl)azepane.
What is the SMILES notation for 1-(4,4-dimethylpentan-2-yl)azepane?
The canonical SMILES for 1-(4,4-dimethylpentan-2-yl)azepane is CC(CC(C)(C)C)N1CCCCCC1.
What is the InChIKey of 1-(4,4-dimethylpentan-2-yl)azepane?
The InChIKey is NOPNFFBTTSMDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N/c1-12(11-13(2,3)4)14-9-7-5-6-8-10-14/h12H,5-11H2,1-4H3.
What are the key properties of 1-(4,4-dimethylpentan-2-yl)azepane?
1-(4,4-dimethylpentan-2-yl)azepane has a molecular weight of 197.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentan-2-yl)azepane is sourced from PubChem (CID 130352451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).