2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol

C16H27NO — CID 167649565

IUPAC2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol
SMILESCC1CCC(C(O)CC2=CCCC(CN)=C2)CC1
InChIInChI=1S/C16H27NO/c1-12-5-7-15(8-6-12)16(18)10-13-3-2-4-14(9-13)11-17/h3,9,12,15-16,18H,2,4-8,10-11,17H2,1H3
InChIKeyJZTVSPTUYCOROS-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.17
Rot. Bonds4

About 2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol

2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol (PubChem CID 167649565) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol.

Molecular Properties

Compound Name2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol
PubChem CID167649565
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol
SMILESCC1CCC(C(O)CC2=CCCC(CN)=C2)CC1
InChIInChI=1S/C16H27NO/c1-12-5-7-15(8-6-12)16(18)10-13-3-2-4-14(9-13)11-17/h3,9,12,15-16,18H,2,4-8,10-11,17H2,1H3
InChIKeyJZTVSPTUYCOROS-UHFFFAOYSA-N
XLogP3.17
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-3-[(5R)-5-ethylcyclohexen-1-yl]-1-[4-(methylaminomethyl)cyclohexyl]propan-1-ol
CID 70325290
(1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol
CID 70325306
(5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol
CID 71234817
2-[[(2R)-3-amino-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl]oct-1-en-4-ol
CID 143986694
(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144134
3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144144
[1-(Aminomethyl)-4-methylcyclohexyl]-cyclohex-3-en-1-ylmethanol
CID 79137537
[1-(Aminomethyl)-4,4-dimethylcyclohexyl]-cyclohex-3-en-1-ylmethanol
CID 79137924
[1-(Aminomethyl)-4-ethylcyclohexyl]-cyclohex-3-en-1-ylmethanol
CID 79137925
[1-(Aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol
CID 79138200
[1-(Aminomethyl)-4-propylcyclohexyl]-cyclohex-3-en-1-ylmethanol
CID 79138395
[1-(Aminomethyl)-4-tert-butylcyclohexyl]-cyclohex-3-en-1-ylmethanol
CID 79138764

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol?
The IUPAC name of 2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol (CID 167649565) is 2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol.
What is the SMILES notation for 2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol?
The canonical SMILES for 2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol is CC1CCC(C(O)CC2=CCCC(CN)=C2)CC1.
What is the InChIKey of 2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol?
The InChIKey is JZTVSPTUYCOROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-12-5-7-15(8-6-12)16(18)10-13-3-2-4-14(9-13)11-17/h3,9,12,15-16,18H,2,4-8,10-11,17H2,1H3.
What are the key properties of 2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol?
2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol has a molecular weight of 249.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol is sourced from PubChem (CID 167649565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).