[1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol

C17H28N2O2 — CID 80739430

IUPAC[1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol
SMILESCCCOc1cc(N)cc(NC2(CO)CCC(C)CC2)c1
InChIInChI=1S/C17H28N2O2/c1-3-8-21-16-10-14(18)9-15(11-16)19-17(12-20)6-4-13(2)5-7-17/h9-11,13,19-20H,3-8,12,18H2,1-2H3
InChIKeyJQWVVEIMBRUIOC-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.41
Rot. Bonds6

About [1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol

[1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol (PubChem CID 80739430) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is [1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol
PubChem CID80739430
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name[1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol
SMILESCCCOc1cc(N)cc(NC2(CO)CCC(C)CC2)c1
InChIInChI=1S/C17H28N2O2/c1-3-8-21-16-10-14(18)9-15(11-16)19-17(12-20)6-4-13(2)5-7-17/h9-11,13,19-20H,3-8,12,18H2,1-2H3
InChIKeyJQWVVEIMBRUIOC-UHFFFAOYSA-N
XLogP3.41
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-amino-5-ethoxyanilino)cyclopentyl]methanol
CID 80739767
3-N-(3-methyloxolan-3-yl)-5-propoxybenzene-1,3-diamine
CID 113481924
[1-(3-amino-5-methoxyanilino)cyclohexyl]methanol
CID 80739666
[4-methyl-1-[(4-propoxyphenyl)methylamino]cyclohexyl]methanol
CID 62526048
3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine
CID 107411332
3-N-cyclopentyl-5-propoxybenzene-1,3-diamine
CID 80725311
3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine
CID 80738401
3-N-(2-methylcyclopentyl)-5-propoxybenzene-1,3-diamine
CID 80735235
[1-(2-amino-5-ethoxy-4-fluoroanilino)-4-methylcyclohexyl]methanol
CID 63594133
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80723697
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol?
The IUPAC name of [1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol (CID 80739430) is [1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol is CCCOc1cc(N)cc(NC2(CO)CCC(C)CC2)c1.
What is the InChIKey of [1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol?
The InChIKey is JQWVVEIMBRUIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-3-8-21-16-10-14(18)9-15(11-16)19-17(12-20)6-4-13(2)5-7-17/h9-11,13,19-20H,3-8,12,18H2,1-2H3.
What are the key properties of [1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol?
[1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol has a molecular weight of 292.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-5-propoxyanilino)-4-methylcyclohexyl]methanol is sourced from PubChem (CID 80739430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).