1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol

C15H24BrNO2S — CID 60970678

IUPAC1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
SMILESCC1CCCC(OCC(O)CNCc2cc(Br)cs2)C1
InChIInChI=1S/C15H24BrNO2S/c1-11-3-2-4-14(5-11)19-9-13(18)7-17-8-15-6-12(16)10-20-15/h6,10-11,13-14,17-18H,2-5,7-9H2,1H3
InChIKeyJLGINIWXALSTME-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.56
Rot. Bonds7

About 1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol

1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol (PubChem CID 60970678) has the molecular formula C15H24BrNO2S and a molecular weight of 362.33 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
PubChem CID60970678
Molecular FormulaC15H24BrNO2S
Molecular Weight362.33 g/mol
Exact Mass361.07
IUPAC Name1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
SMILESCC1CCCC(OCC(O)CNCc2cc(Br)cs2)C1
InChIInChI=1S/C15H24BrNO2S/c1-11-3-2-4-14(5-11)19-9-13(18)7-17-8-15-6-12(16)10-20-15/h6,10-11,13-14,17-18H,2-5,7-9H2,1H3
InChIKeyJLGINIWXALSTME-UHFFFAOYSA-N
XLogP3.56
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 43166266
1-(2-hydroxypropylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60634608
trans-(1S,3S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylcyclohexan-1-amine
CID 93287197
1-(2-cyclopentyloxyethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 63828739
1-[(2-fluorophenyl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60633099
1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60971110
1-(3-methylcyclohexyl)oxy-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760159
3-[[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]methyl]-2-methyloxolan-3-ol
CID 106101096
1-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]-2-methylpropan-2-ol
CID 65106025
1-(4-methoxybutylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60970955
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 117068425
1-(3-methylbut-2-enylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 106188526

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol (CID 60970678) is 1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol is CC1CCCC(OCC(O)CNCc2cc(Br)cs2)C1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
The InChIKey is JLGINIWXALSTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2S/c1-11-3-2-4-14(5-11)19-9-13(18)7-17-8-15-6-12(16)10-20-15/h6,10-11,13-14,17-18H,2-5,7-9H2,1H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol has a molecular weight of 362.33 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 60970678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).