1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol

C13H27NO — CID 81314260

IUPAC1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol
SMILESCCC(CN)C1(O)CCC(C)(C)CC1C
InChIInChI=1S/C13H27NO/c1-5-11(9-14)13(15)7-6-12(3,4)8-10(13)2/h10-11,15H,5-9,14H2,1-4H3
InChIKeySZLUYMXWNNLDRA-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.55
Rot. Bonds3

About 1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol

1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol (PubChem CID 81314260) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol
PubChem CID81314260
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol
SMILESCCC(CN)C1(O)CCC(C)(C)CC1C
InChIInChI=1S/C13H27NO/c1-5-11(9-14)13(15)7-6-12(3,4)8-10(13)2/h10-11,15H,5-9,14H2,1-4H3
InChIKeySZLUYMXWNNLDRA-UHFFFAOYSA-N
XLogP2.55
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,4-trimethyl-1-pentan-3-ylcyclohexan-1-ol
CID 81313623
2-methyl-1-pentan-3-ylcyclopropan-1-ol
CID 79332194
diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
CID 81305417
2-(1-aminobutan-2-yl)bicyclo[2.2.2]octan-2-ol
CID 130756587
3-(1-aminobutan-2-yl)-2-methylpiperidin-3-ol
CID 130942185
tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate
CID 81313510
2-(1-aminobutan-2-yl)bicyclo[4.1.0]heptan-2-ol
CID 130526368
4-(1-aminopentan-2-yl)-3-methylpiperidin-4-ol
CID 114502257
1-(1-aminobutan-2-yl)-2-methylsulfonylcyclopentan-1-ol
CID 79123466
1-[1-(aminomethyl)cyclohexyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81314911
1-(2-ethylhexyl)-2,4,4-trimethylcyclohexan-1-ol
CID 81314453
1-(aminomethyl)-2,4,4-trimethyl-N-propan-2-yl-N-propylcyclohexan-1-amine
CID 81320581

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
The IUPAC name of 1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol (CID 81314260) is 1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol is CCC(CN)C1(O)CCC(C)(C)CC1C.
What is the InChIKey of 1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
The InChIKey is SZLUYMXWNNLDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-5-11(9-14)13(15)7-6-12(3,4)8-10(13)2/h10-11,15H,5-9,14H2,1-4H3.
What are the key properties of 1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol has a molecular weight of 213.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 81314260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).