N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline

C12H13ClN2S — CID 174725828

IUPACN-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline
SMILESNCc1ccc(CNc2cccc(Cl)c2)s1
InChIInChI=1S/C12H13ClN2S/c13-9-2-1-3-10(6-9)15-8-12-5-4-11(7-14)16-12/h1-6,15H,7-8,14H2
InChIKeyWYAYAMSTQVYHIO-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.47
Rot. Bonds4

About N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline

N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline (PubChem CID 174725828) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline
PubChem CID174725828
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC NameN-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline
SMILESNCc1ccc(CNc2cccc(Cl)c2)s1
InChIInChI=1S/C12H13ClN2S/c13-9-2-1-3-10(6-9)15-8-12-5-4-11(7-14)16-12/h1-6,15H,7-8,14H2
InChIKeyWYAYAMSTQVYHIO-UHFFFAOYSA-N
XLogP3.47
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline
CID 115743308
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941535
3-chloro-N-(thiadiazol-5-ylmethyl)aniline
CID 130599769
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3-chloro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 59740767
1-N-(3-chlorophenyl)-2-methylpropane-1,2-diamine;hydrochloride
CID 156589611
3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 113397854
3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43762080
3-chloro-N-[(4-iodophenyl)methyl]aniline
CID 65477156
2-[(3-chloroanilino)methyl]pyrimidin-5-amine
CID 105495577
3-[(5-chlorothiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 43688458

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline?
The IUPAC name of N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline (CID 174725828) is N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline.
What is the SMILES notation for N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline?
The canonical SMILES for N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline is NCc1ccc(CNc2cccc(Cl)c2)s1.
What is the InChIKey of N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline?
The InChIKey is WYAYAMSTQVYHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-9-2-1-3-10(6-9)15-8-12-5-4-11(7-14)16-12/h1-6,15H,7-8,14H2.
What are the key properties of N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline?
N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline has a molecular weight of 252.77 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline is sourced from PubChem (CID 174725828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).