2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine

C16H27ClN2S — CID 63493297

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1CN(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H27ClN2S/c1-3-18-15-8-6-4-5-7-13(15)11-19(2)12-14-9-10-16(17)20-14/h9-10,13,15,18H,3-8,11-12H2,1-2H3
InChIKeyJSDPBJXTJMDBOV-UHFFFAOYSA-N
MW314.93 g/mol
LogP4.39
Rot. Bonds6

About 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine (PubChem CID 63493297) has the molecular formula C16H27ClN2S and a molecular weight of 314.93 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine
PubChem CID63493297
Molecular FormulaC16H27ClN2S
Molecular Weight314.93 g/mol
Exact Mass314.16
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1CN(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H27ClN2S/c1-3-18-15-8-6-4-5-7-13(15)11-19(2)12-14-9-10-16(17)20-14/h9-10,13,15,18H,3-8,11-12H2,1-2H3
InChIKeyJSDPBJXTJMDBOV-UHFFFAOYSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]cyclohexan-1-amine
CID 62616719
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-N-ethylcyclopentan-1-amine
CID 62610200
N-ethyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]cycloheptan-1-amine
CID 79486152
N-ethyl-2-[[(2-fluorophenyl)methyl-methylamino]methyl]cycloheptan-1-amine
CID 62608952
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methylcyclohexan-1-amine
CID 62611523
N-ethyl-2-[[(2-fluorophenyl)methyl-methylamino]methyl]cyclopentan-1-amine
CID 62611217
2-[[cyclopentylmethyl(methyl)amino]methyl]-N-ethylcyclopentan-1-amine
CID 63631296
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-amine
CID 62615233
2-[[cyclopropyl(methyl)amino]methyl]-N-ethylcyclohexan-1-amine
CID 62616008
2-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylcyclohexan-1-amine
CID 61438820
N-ethyl-2-[[methyl(3-methylbutyl)amino]methyl]cycloheptan-1-amine
CID 62610199
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-cyclopentylacetamide
CID 8849744

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine (CID 63493297) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine is CCNC1CCCCCC1CN(C)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine?
The InChIKey is JSDPBJXTJMDBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2S/c1-3-18-15-8-6-4-5-7-13(15)11-19(2)12-14-9-10-16(17)20-14/h9-10,13,15,18H,3-8,11-12H2,1-2H3.
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine has a molecular weight of 314.93 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-ethylcycloheptan-1-amine is sourced from PubChem (CID 63493297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).