4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine

C16H18ClN3S — CID 146183751

IUPAC4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine
SMILESC=C(Nc1cc(-c2ccc(Cl)s2)ccc1N)N1CCCC1
InChIInChI=1S/C16H18ClN3S/c1-11(20-8-2-3-9-20)19-14-10-12(4-5-13(14)18)15-6-7-16(17)21-15/h4-7,10,19H,1-3,8-9,18H2
InChIKeyUVCUDWGQWICLBI-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.63
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine

4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine (PubChem CID 146183751) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine
PubChem CID146183751
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine
SMILESC=C(Nc1cc(-c2ccc(Cl)s2)ccc1N)N1CCCC1
InChIInChI=1S/C16H18ClN3S/c1-11(20-8-2-3-9-20)19-14-10-12(4-5-13(14)18)15-6-7-16(17)21-15/h4-7,10,19H,1-3,8-9,18H2
InChIKeyUVCUDWGQWICLBI-UHFFFAOYSA-N
XLogP4.63
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine (CID 146183751) is 4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine is C=C(Nc1cc(-c2ccc(Cl)s2)ccc1N)N1CCCC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine?
The InChIKey is UVCUDWGQWICLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-11(20-8-2-3-9-20)19-14-10-12(4-5-13(14)18)15-6-7-16(17)21-15/h4-7,10,19H,1-3,8-9,18H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine?
4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine has a molecular weight of 319.86 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine is sourced from PubChem (CID 146183751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).