4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol

C18H36N2O — CID 79124808

IUPAC4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol
SMILESCN1CCCC(O)(C2(CN)CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C18H36N2O/c1-16(2,3)15-6-9-17(14-19,10-7-15)18(21)8-5-12-20(4)13-11-18/h15,21H,5-14,19H2,1-4H3
InChIKeyMBGJIXDLJHGWDQ-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.01
Rot. Bonds2

About 4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol

4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol (PubChem CID 79124808) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol.

Molecular Properties

Compound Name4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol
PubChem CID79124808
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol
SMILESCN1CCCC(O)(C2(CN)CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C18H36N2O/c1-16(2,3)15-6-9-17(14-19,10-7-15)18(21)8-5-12-20(4)13-11-18/h15,21H,5-14,19H2,1-4H3
InChIKeyMBGJIXDLJHGWDQ-UHFFFAOYSA-N
XLogP3.01
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(aminomethyl)-3-methylcyclopentyl]-1-methylpiperidin-4-ol
CID 79135647
4-[3-(aminomethyl)oxolan-3-yl]-1-methylazepan-4-ol
CID 79126100
1-[1-(aminomethyl)-3-methylcyclohexyl]-4-tert-butylcycloheptan-1-ol
CID 79125209
4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol
CID 79125588
4-[1-(aminomethyl)-3-methylcyclopentyl]-1-propylazepan-4-ol
CID 79124838
4-[1-(aminomethyl)-4-ethylcyclohexyl]-1-ethylazepan-4-ol
CID 79123962
1-[1-(aminomethyl)-3-methylcyclopentyl]cycloheptan-1-ol
CID 79128862
1-[1-(aminomethyl)cyclobutyl]-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 79128825
4-[1-(aminomethyl)-4-methylcyclohexyl]-1-ethylpiperidin-4-ol
CID 79135740
4-[1-(aminomethyl)-3-methylcyclopentyl]-1-propylpiperidin-4-ol
CID 79135208
[4-tert-butyl-1-(trimethylsilylmethyl)cyclohexyl]methanamine
CID 106323361
1-[1-(aminomethyl)-3-methylcyclopentyl]-4-(trifluoromethyl)cyclohexan-1-ol
CID 79126439

Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol?
The IUPAC name of 4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol (CID 79124808) is 4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol.
What is the SMILES notation for 4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol?
The canonical SMILES for 4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol is CN1CCCC(O)(C2(CN)CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol?
The InChIKey is MBGJIXDLJHGWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-16(2,3)15-6-9-17(14-19,10-7-15)18(21)8-5-12-20(4)13-11-18/h15,21H,5-14,19H2,1-4H3.
What are the key properties of 4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol?
4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol has a molecular weight of 296.50 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)-4-tert-butylcyclohexyl]-1-methylazepan-4-ol is sourced from PubChem (CID 79124808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).