4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine

C14H21ClN2S — CID 82689761

IUPAC4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine
SMILESNC1CCC(NC2CCCc3sc(Cl)cc32)CC1
InChIInChI=1S/C14H21ClN2S/c15-14-8-11-12(2-1-3-13(11)18-14)17-10-6-4-9(16)5-7-10/h8-10,12,17H,1-7,16H2
InChIKeyNDSUAICEVOHYFL-UHFFFAOYSA-N
MW284.86 g/mol
LogP3.64
Rot. Bonds2

About 4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine

4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine (PubChem CID 82689761) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine
PubChem CID82689761
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine
SMILESNC1CCC(NC2CCCc3sc(Cl)cc32)CC1
InChIInChI=1S/C14H21ClN2S/c15-14-8-11-12(2-1-3-13(11)18-14)17-10-6-4-9(16)5-7-10/h8-10,12,17H,1-7,16H2
InChIKeyNDSUAICEVOHYFL-UHFFFAOYSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine (CID 82689761) is 4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine is NC1CCC(NC2CCCc3sc(Cl)cc32)CC1.
What is the InChIKey of 4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine?
The InChIKey is NDSUAICEVOHYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c15-14-8-11-12(2-1-3-13(11)18-14)17-10-6-4-9(16)5-7-10/h8-10,12,17H,1-7,16H2.
What are the key properties of 4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine?
4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine has a molecular weight of 284.86 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 82689761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).