1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol

C18H27NO2 — CID 79125382

IUPAC1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol
SMILESCC1CCC(C)C(O)(C2(CN)COc3ccccc3C2)C1
InChIInChI=1S/C18H27NO2/c1-13-7-8-14(2)18(20,9-13)17(11-19)10-15-5-3-4-6-16(15)21-12-17/h3-6,13-14,20H,7-12,19H2,1-2H3
InChIKeyOYPLGWDGIKXZDZ-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.75
Rot. Bonds2

About 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol

1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol (PubChem CID 79125382) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol
PubChem CID79125382
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol
SMILESCC1CCC(C)C(O)(C2(CN)COc3ccccc3C2)C1
InChIInChI=1S/C18H27NO2/c1-13-7-8-14(2)18(20,9-13)17(11-19)10-15-5-3-4-6-16(15)21-12-17/h3-6,13-14,20H,7-12,19H2,1-2H3
InChIKeyOYPLGWDGIKXZDZ-UHFFFAOYSA-N
XLogP2.75
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol (CID 79125382) is 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol is CC1CCC(C)C(O)(C2(CN)COc3ccccc3C2)C1.
What is the InChIKey of 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol?
The InChIKey is OYPLGWDGIKXZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-7-8-14(2)18(20,9-13)17(11-19)10-15-5-3-4-6-16(15)21-12-17/h3-6,13-14,20H,7-12,19H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol?
1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol has a molecular weight of 289.42 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-2,5-dimethylcyclohexan-1-ol is sourced from PubChem (CID 79125382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).