4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol

C12H21NO — CID 145385266

IUPAC4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol
SMILESCNCCC(C)(C)C1=CC=C(O)CC1
InChIInChI=1S/C12H21NO/c1-12(2,8-9-13-3)10-4-6-11(14)7-5-10/h4,6,13-14H,5,7-9H2,1-3H3
InChIKeyKVCHDLJICIZNBS-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.78
Rot. Bonds4

About 4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol

4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 145385266) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol
PubChem CID145385266
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol
SMILESCNCCC(C)(C)C1=CC=C(O)CC1
InChIInChI=1S/C12H21NO/c1-12(2,8-9-13-3)10-4-6-11(14)7-5-10/h4,6,13-14H,5,7-9H2,1-3H3
InChIKeyKVCHDLJICIZNBS-UHFFFAOYSA-N
XLogP2.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-(Methylamino)pentan-2-yl]cyclohexa-1,3-dien-1-ol
CID 89635913
3-(5-Methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohexen-1-ol
CID 118548966
5-Methyl-4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1,2-diol
CID 126729744
4-[2-(Methylamino)ethyl]cyclohexa-1,3-dien-1-ol
CID 143147802
(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
CID 143300286
3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
CID 143507278
3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 143507279
(6S)-2-methyl-4-(methylaminomethyl)-6-(4-methylcyclohexa-1,3-dien-1-yl)heptan-2-ol
CID 144424901
4-Tert-butyl-6-(methylaminomethyl)cyclohexa-1,3-dien-1-ol
CID 155067841
4-[4-(Methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol
CID 162725811
(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 143300287

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol (CID 145385266) is 4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol is CNCCC(C)(C)C1=CC=C(O)CC1.
What is the InChIKey of 4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol?
The InChIKey is KVCHDLJICIZNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-12(2,8-9-13-3)10-4-6-11(14)7-5-10/h4,6,13-14H,5,7-9H2,1-3H3.
What are the key properties of 4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol?
4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol has a molecular weight of 195.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(methylamino)butan-2-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 145385266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).