5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile

C13H18N2OS — CID 103729242

IUPAC5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCC2CCCC(O)C2)s1
InChIInChI=1S/C13H18N2OS/c14-7-12-4-5-13(17-12)9-15-8-10-2-1-3-11(16)6-10/h4-5,10-11,15-16H,1-3,6,8-9H2
InChIKeyLOARJQCQHWOTBX-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.26
Rot. Bonds4

About 5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile

5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile (PubChem CID 103729242) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile
PubChem CID103729242
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCC2CCCC(O)C2)s1
InChIInChI=1S/C13H18N2OS/c14-7-12-4-5-13(17-12)9-15-8-10-2-1-3-11(16)6-10/h4-5,10-11,15-16H,1-3,6,8-9H2
InChIKeyLOARJQCQHWOTBX-UHFFFAOYSA-N
XLogP2.26
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3-methylcyclopentyl)methylamino]methyl]thiophene-2-carbonitrile
CID 107411515
5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]thiophene-2-carbonitrile
CID 113250085
5-[[(1-hydroxycyclobutyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675851
5-[(2,2-dicyclopropylethylamino)methyl]thiophene-2-carbonitrile
CID 115675957
5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675625
5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile
CID 115675820
3-[[(5-methylfuran-2-yl)methylamino]methyl]cyclohexan-1-ol
CID 115654567
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115696114
1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111504860
N-[(5-bromothiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 43298343
3-[[(4-chlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699808
3-[[(4-iodophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106132031

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile (CID 103729242) is 5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNCC2CCCC(O)C2)s1.
What is the InChIKey of 5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is LOARJQCQHWOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-7-12-4-5-13(17-12)9-15-8-10-2-1-3-11(16)6-10/h4-5,10-11,15-16H,1-3,6,8-9H2.
What are the key properties of 5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile?
5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 103729242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).