1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol

C16H28N2O2 — CID 79099917

IUPAC1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol
SMILESCc1ccc(C)n1NCC(O)COC1CCCC(C)C1
InChIInChI=1S/C16H28N2O2/c1-12-5-4-6-16(9-12)20-11-15(19)10-17-18-13(2)7-8-14(18)3/h7-8,12,15-17,19H,4-6,9-11H2,1-3H3
InChIKeyXHCKVAUBRWCMIB-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.60
Rot. Bonds6

About 1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol

1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol (PubChem CID 79099917) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol
PubChem CID79099917
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol
SMILESCc1ccc(C)n1NCC(O)COC1CCCC(C)C1
InChIInChI=1S/C16H28N2O2/c1-12-5-4-6-16(9-12)20-11-15(19)10-17-18-13(2)7-8-14(18)3/h7-8,12,15-17,19H,4-6,9-11H2,1-3H3
InChIKeyXHCKVAUBRWCMIB-UHFFFAOYSA-N
XLogP2.60
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-6-methylanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 66252739
1-(ethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 43166266
1-(2-hydroxypropylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60634608
1-[(2-fluorophenyl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60633099
1-[1-(furan-2-yl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60909613
1-(2-chloro-4-methylanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60901160
1-(2-chloro-5-methylanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 107634648
3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile
CID 60896645
1-[[(1R)-1-cyclopentylethyl]amino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 81394530
1-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]-2-methylpropan-2-ol
CID 65106025
1-(2-cyclopentyloxyethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 63828739
3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane
CID 143832011

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol (CID 79099917) is 1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol is Cc1ccc(C)n1NCC(O)COC1CCCC(C)C1.
What is the InChIKey of 1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
The InChIKey is XHCKVAUBRWCMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-12-5-4-6-16(9-12)20-11-15(19)10-17-18-13(2)7-8-14(18)3/h7-8,12,15-17,19H,4-6,9-11H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol has a molecular weight of 280.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 79099917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).