4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol

C14H30N2O — CID 107407664

IUPAC4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol
SMILESCC(CNC(C)C)CN1CCCC(C)(O)CC1
InChIInChI=1S/C14H30N2O/c1-12(2)15-10-13(3)11-16-8-5-6-14(4,17)7-9-16/h12-13,15,17H,5-11H2,1-4H3
InChIKeyYDIBLOUQWRAPLO-UHFFFAOYSA-N
MW242.41 g/mol
LogP1.86
Rot. Bonds5

About 4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol

4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol (PubChem CID 107407664) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol
PubChem CID107407664
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol
SMILESCC(CNC(C)C)CN1CCCC(C)(O)CC1
InChIInChI=1S/C14H30N2O/c1-12(2)15-10-13(3)11-16-8-5-6-14(4,17)7-9-16/h12-13,15,17H,5-11H2,1-4H3
InChIKeyYDIBLOUQWRAPLO-UHFFFAOYSA-N
XLogP1.86
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(2-methylbutyl)azepan-4-ol
CID 107407764
3-(4,4-dimethylpiperidin-1-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 62931692
4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol
CID 107408973
3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid
CID 107405121
2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 54906710
1-(2-hydroxypropyl)-4-methylpiperidin-4-ol
CID 81103491
1-(2,2-diethoxyethyl)-4-methylazepan-4-ol
CID 107405290
N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide
CID 122144357
3-(4,4-dimethylazepan-1-yl)-2-methyl-N-propylpropan-1-amine
CID 65282503
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol
CID 107407198
4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 107407980
1-(4,4-dimethylazepan-1-yl)-N-ethylpropan-2-amine
CID 65281511

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol (CID 107407664) is 4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol is CC(CNC(C)C)CN1CCCC(C)(O)CC1.
What is the InChIKey of 4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol?
The InChIKey is YDIBLOUQWRAPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-12(2)15-10-13(3)11-16-8-5-6-14(4,17)7-9-16/h12-13,15,17H,5-11H2,1-4H3.
What are the key properties of 4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol?
4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol has a molecular weight of 242.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol is sourced from PubChem (CID 107407664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).