4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine

C17H23ClN2S — CID 79112884

IUPAC4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
SMILESCCN(Cc1sc2ccccc2c1Cl)C1CCC(N)CC1
InChIInChI=1S/C17H23ClN2S/c1-2-20(13-9-7-12(19)8-10-13)11-16-17(18)14-5-3-4-6-15(14)21-16/h3-6,12-13H,2,7-11,19H2,1H3
InChIKeyKIPMTIVQRDTPRY-UHFFFAOYSA-N
MW322.91 g/mol
LogP4.65
Rot. Bonds4

About 4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine

4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine (PubChem CID 79112884) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is 4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
PubChem CID79112884
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC Name4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
SMILESCCN(Cc1sc2ccccc2c1Cl)C1CCC(N)CC1
InChIInChI=1S/C17H23ClN2S/c1-2-20(13-9-7-12(19)8-10-13)11-16-17(18)14-5-3-4-6-15(14)21-16/h3-6,12-13H,2,7-11,19H2,1H3
InChIKeyKIPMTIVQRDTPRY-UHFFFAOYSA-N
XLogP4.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.91
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine (CID 79112884) is 4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine is CCN(Cc1sc2ccccc2c1Cl)C1CCC(N)CC1.
What is the InChIKey of 4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The InChIKey is KIPMTIVQRDTPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-2-20(13-9-7-12(19)8-10-13)11-16-17(18)14-5-3-4-6-15(14)21-16/h3-6,12-13H,2,7-11,19H2,1H3.
What are the key properties of 4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine has a molecular weight of 322.91 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine is sourced from PubChem (CID 79112884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).