3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol

C13H27NO — CID 66453480

IUPAC3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol
SMILESCC1CCCN(CC(C)(C)C(C)O)CC1
InChIInChI=1S/C13H27NO/c1-11-6-5-8-14(9-7-11)10-13(3,4)12(2)15/h11-12,15H,5-10H2,1-4H3
InChIKeyQPFBYXJHDKWOBH-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.52
Rot. Bonds3

About 3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol

3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol (PubChem CID 66453480) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol
PubChem CID66453480
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol
SMILESCC1CCCN(CC(C)(C)C(C)O)CC1
InChIInChI=1S/C13H27NO/c1-11-6-5-8-14(9-7-11)10-13(3,4)12(2)15/h11-12,15H,5-10H2,1-4H3
InChIKeyQPFBYXJHDKWOBH-UHFFFAOYSA-N
XLogP2.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-dimethylpropyl)-4-methylazepane
CID 142575360
4-[4-(cyclopropylmethyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 66454127
4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-ol
CID 66453045
2,2-dimethyl-3-(4-methylazepan-1-yl)propanehydrazide
CID 79630412
3,3-dimethyl-4-(1,4-thiazepan-4-yl)butan-2-ol
CID 66453476
3,3-dimethyl-4-(4-methylpiperazin-1-yl)butan-2-ol
CID 66452170
1-(tert-butylamino)-3-(4-methylazepan-1-yl)propan-2-ol
CID 115475343
N-[2-(4-methylazepan-1-yl)ethyl]propan-2-amine
CID 63622599
2-(ethylamino)-2-methyl-3-(4-methylazepan-1-yl)propan-1-ol
CID 64788999
N-tert-butyl-2,2-dimethyl-3-(4-methylazepan-1-yl)propan-1-amine
CID 55249989
3,3-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-2-ol
CID 79170230
2-methyl-2-[(4-methylazepan-1-yl)methyl]-N-(2-methylpropyl)butan-1-amine
CID 63624510

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol?
The IUPAC name of 3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol (CID 66453480) is 3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol?
The canonical SMILES for 3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol is CC1CCCN(CC(C)(C)C(C)O)CC1.
What is the InChIKey of 3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol?
The InChIKey is QPFBYXJHDKWOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-11-6-5-8-14(9-7-11)10-13(3,4)12(2)15/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol?
3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol has a molecular weight of 213.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(4-methylazepan-1-yl)butan-2-ol is sourced from PubChem (CID 66453480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).