1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol

C16H27NO3S — CID 65123112

IUPAC1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol
SMILESOC(CNCC1(O)CCCCCC1)COCc1cccs1
InChIInChI=1S/C16H27NO3S/c18-14(11-20-12-15-6-5-9-21-15)10-17-13-16(19)7-3-1-2-4-8-16/h5-6,9,14,17-19H,1-4,7-8,10-13H2
InChIKeyHIMUXEKWIZBUFD-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.30
Rot. Bonds8

About 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol

1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol (PubChem CID 65123112) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol
PubChem CID65123112
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol
SMILESOC(CNCC1(O)CCCCCC1)COCc1cccs1
InChIInChI=1S/C16H27NO3S/c18-14(11-20-12-15-6-5-9-21-15)10-17-13-16(19)7-3-1-2-4-8-16/h5-6,9,14,17-19H,1-4,7-8,10-13H2
InChIKeyHIMUXEKWIZBUFD-UHFFFAOYSA-N
XLogP2.30
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol with MolForge

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Related Compounds

3-ethyl-1-[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]pentan-2-ol
CID 106285514
1-(2,2-dimethylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 61167409
1-[(thiophen-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 63934542
1-[(2,2,3,3-tetramethylcyclopropyl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 79358228
4-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cyclohexan-1-ol
CID 106133162
1-[(2-thiophen-2-ylethylamino)methyl]cycloheptan-1-ol
CID 60900091
1-[(thiophen-2-ylmethylamino)methyl]cyclobutan-1-ol
CID 115621566
1-(oxan-2-ylmethylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 55014565
1-[2-(cyclohexen-1-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60634710
1-[2-(furan-2-yl)ethylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 54907292
1-[(4-methylphenyl)methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60632328
1-(3-methylsulfanylpropylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 63966458

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol (CID 65123112) is 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol is OC(CNCC1(O)CCCCCC1)COCc1cccs1.
What is the InChIKey of 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol?
The InChIKey is HIMUXEKWIZBUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c18-14(11-20-12-15-6-5-9-21-15)10-17-13-16(19)7-3-1-2-4-8-16/h5-6,9,14,17-19H,1-4,7-8,10-13H2.
What are the key properties of 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol?
1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol has a molecular weight of 313.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 65123112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).