1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol

C16H31NO — CID 79127542

IUPAC1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol
SMILESCC1(C)CCC(CN)(C2(O)CCCCCC2)CC1
InChIInChI=1S/C16H31NO/c1-14(2)9-11-15(13-17,12-10-14)16(18)7-5-3-4-6-8-16/h18H,3-13,17H2,1-2H3
InChIKeyPAAWERRFJWHSLP-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.62
Rot. Bonds2

About 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol

1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol (PubChem CID 79127542) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol
PubChem CID79127542
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol
SMILESCC1(C)CCC(CN)(C2(O)CCCCCC2)CC1
InChIInChI=1S/C16H31NO/c1-14(2)9-11-15(13-17,12-10-14)16(18)7-5-3-4-6-8-16/h18H,3-13,17H2,1-2H3
InChIKeyPAAWERRFJWHSLP-UHFFFAOYSA-N
XLogP3.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol?
The IUPAC name of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol (CID 79127542) is 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol?
The canonical SMILES for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol is CC1(C)CCC(CN)(C2(O)CCCCCC2)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol?
The InChIKey is PAAWERRFJWHSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-14(2)9-11-15(13-17,12-10-14)16(18)7-5-3-4-6-8-16/h18H,3-13,17H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol?
1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol has a molecular weight of 253.43 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol is sourced from PubChem (CID 79127542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).