3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine

C21H35N3O — CID 66741189

IUPAC3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine
SMILESCCOC1CCC(C)(N2CCC(c3c(C)ccc(N)c3N)CC2)CC1
InChIInChI=1S/C21H35N3O/c1-4-25-17-7-11-21(3,12-8-17)24-13-9-16(10-14-24)19-15(2)5-6-18(22)20(19)23/h5-6,16-17H,4,7-14,22-23H2,1-3H3
InChIKeyYULITTRAFCCVBP-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.08
Rot. Bonds4

About 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine

3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine (PubChem CID 66741189) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine
PubChem CID66741189
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine
SMILESCCOC1CCC(C)(N2CCC(c3c(C)ccc(N)c3N)CC2)CC1
InChIInChI=1S/C21H35N3O/c1-4-25-17-7-11-21(3,12-8-17)24-13-9-16(10-14-24)19-15(2)5-6-18(22)20(19)23/h5-6,16-17H,4,7-14,22-23H2,1-3H3
InChIKeyYULITTRAFCCVBP-UHFFFAOYSA-N
XLogP4.08
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine?
The IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine (CID 66741189) is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine?
The canonical SMILES for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine is CCOC1CCC(C)(N2CCC(c3c(C)ccc(N)c3N)CC2)CC1.
What is the InChIKey of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine?
The InChIKey is YULITTRAFCCVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-4-25-17-7-11-21(3,12-8-17)24-13-9-16(10-14-24)19-15(2)5-6-18(22)20(19)23/h5-6,16-17H,4,7-14,22-23H2,1-3H3.
What are the key properties of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine?
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine has a molecular weight of 345.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 66741189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).