4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine

C11H11ClN2S — CID 22486438

IUPAC4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine
SMILESNc1ccc(NCc2cc(Cl)cs2)cc1
InChIInChI=1S/C11H11ClN2S/c12-8-5-11(15-7-8)6-14-10-3-1-9(13)2-4-10/h1-5,7,14H,6,13H2
InChIKeyZZHFFAUATYUCRB-UHFFFAOYSA-N
MW238.74 g/mol
LogP3.60
Rot. Bonds3

About 4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine

4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine (PubChem CID 22486438) has the molecular formula C11H11ClN2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine
PubChem CID22486438
Molecular FormulaC11H11ClN2S
Molecular Weight238.74 g/mol
Exact Mass238.03
IUPAC Name4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine
SMILESNc1ccc(NCc2cc(Cl)cs2)cc1
InChIInChI=1S/C11H11ClN2S/c12-8-5-11(15-7-8)6-14-10-3-1-9(13)2-4-10/h1-5,7,14H,6,13H2
InChIKeyZZHFFAUATYUCRB-UHFFFAOYSA-N
XLogP3.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 79420119
2-[4-[(4-chlorothiophen-2-yl)methylamino]phenyl]ethanol
CID 79419830
N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 79419517
N-[4-[(4-chlorothiophen-2-yl)methylamino]phenyl]propanamide
CID 79419634
3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 104775781
4-[(4-chlorothiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 79420418
6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
CID 79419720
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510
2,4,6-trichloro-N-[(4-chlorothiophen-2-yl)methyl]aniline
CID 79420568
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
4-[(4-chlorothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 79427933
N-[(4-chlorothiophen-2-yl)methyl]-2,6-difluoroaniline
CID 79420302

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine (CID 22486438) is 4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine is Nc1ccc(NCc2cc(Cl)cs2)cc1.
What is the InChIKey of 4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is ZZHFFAUATYUCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S/c12-8-5-11(15-7-8)6-14-10-3-1-9(13)2-4-10/h1-5,7,14H,6,13H2.
What are the key properties of 4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine?
4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 238.74 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 22486438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).