[4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine

C18H37N3 — CID 65089417

IUPAC[4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine
SMILESCC1CN(C2(CN)CCCC(C(C)(C)C)CC2)CCN1C
InChIInChI=1S/C18H37N3/c1-15-13-21(12-11-20(15)5)18(14-19)9-6-7-16(8-10-18)17(2,3)4/h15-16H,6-14,19H2,1-5H3
InChIKeyWKQNQCSSOPOLQH-UHFFFAOYSA-N
MW295.51 g/mol
LogP2.95
Rot. Bonds2

About [4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine

[4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine (PubChem CID 65089417) has the molecular formula C18H37N3 and a molecular weight of 295.51 g/mol. Its IUPAC name is [4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine
PubChem CID65089417
Molecular FormulaC18H37N3
Molecular Weight295.51 g/mol
Exact Mass295.30
IUPAC Name[4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine
SMILESCC1CN(C2(CN)CCCC(C(C)(C)C)CC2)CCN1C
InChIInChI=1S/C18H37N3/c1-15-13-21(12-11-20(15)5)18(14-19)9-6-7-16(8-10-18)17(2,3)4/h15-16H,6-14,19H2,1-5H3
InChIKeyWKQNQCSSOPOLQH-UHFFFAOYSA-N
XLogP2.95
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-tert-butyl-1-(3-methylpiperidin-1-yl)cyclohexyl]methanamine
CID 43079349
[4-tert-butyl-1-(3-ethylpiperidin-1-yl)cyclohexyl]methanamine
CID 43584372
[4-tert-butyl-1-(2,3-dimethylpiperidin-1-yl)cycloheptyl]methanamine
CID 65090041
(4-tert-butyl-1-thiomorpholin-4-ylcyclohexyl)methanamine
CID 29033800
[1-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)cyclohexyl]methanamine
CID 64755486
[1-(3,4-dimethylpiperazin-1-yl)-2-methylsulfonylcyclopentyl]methanamine
CID 65044902
[1-(3-methoxypiperidin-1-yl)-4-methylcycloheptyl]methanamine
CID 102965147
[1-(3,4-dimethylpiperazin-1-yl)-2,2-dimethylcyclohexyl]methanamine
CID 79847121
[1-methyl-4-(3,4,5-trimethylpiperazin-1-yl)azepan-4-yl]methanamine
CID 114537563
[4-(2-methylbutan-2-yl)-1-(3-methylpyrrolidin-1-yl)cyclohexyl]methanamine
CID 63471161
[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-methylcycloheptyl]methanamine
CID 79932335
[1-(4-ethylpiperazin-1-yl)-4-methylcycloheptyl]methanamine
CID 65085186

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine?
The IUPAC name of [4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine (CID 65089417) is [4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine.
What is the SMILES notation for [4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine?
The canonical SMILES for [4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine is CC1CN(C2(CN)CCCC(C(C)(C)C)CC2)CCN1C.
What is the InChIKey of [4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine?
The InChIKey is WKQNQCSSOPOLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3/c1-15-13-21(12-11-20(15)5)18(14-19)9-6-7-16(8-10-18)17(2,3)4/h15-16H,6-14,19H2,1-5H3.
What are the key properties of [4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine?
[4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine has a molecular weight of 295.51 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-1-(3,4-dimethylpiperazin-1-yl)cycloheptyl]methanamine is sourced from PubChem (CID 65089417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).