3-(aminomethyl)-4-ethylsulfanylaniline

C9H14N2S — CID 82504016

IUPAC3-(aminomethyl)-4-ethylsulfanylaniline
SMILESCCSc1ccc(N)cc1CN
InChIInChI=1S/C9H14N2S/c1-2-12-9-4-3-8(11)5-7(9)6-10/h3-5H,2,6,10-11H2,1H3
InChIKeyZHZNRTGYHZKBDP-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.84
Rot. Bonds3

About 3-(aminomethyl)-4-ethylsulfanylaniline

3-(aminomethyl)-4-ethylsulfanylaniline (PubChem CID 82504016) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-(aminomethyl)-4-ethylsulfanylaniline.

Molecular Properties

Compound Name3-(aminomethyl)-4-ethylsulfanylaniline
PubChem CID82504016
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-(aminomethyl)-4-ethylsulfanylaniline
SMILESCCSc1ccc(N)cc1CN
InChIInChI=1S/C9H14N2S/c1-2-12-9-4-3-8(11)5-7(9)6-10/h3-5H,2,6,10-11H2,1H3
InChIKeyZHZNRTGYHZKBDP-UHFFFAOYSA-N
XLogP1.84
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-ethylsulfanylphenyl)methanamine
CID 63805186
3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
CID 114864970
3-ethylsulfanyl-4-nitroaniline
CID 19431123
3-(2-ethylsulfanyl-5-methylphenyl)propan-1-amine
CID 82264952
(3-bromo-4-ethylsulfanylphenyl)methanamine
CID 82810180
(2-tert-butylsulfanyl-5-chlorophenyl)methanamine
CID 62493862
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
bis(4-amino-2-(aminomethyl)phenol);dihydrochloride
CID 91620372
4-amino-2-(aminomethyl)phenol;dihydrochloride
CID 5463812
2-(3-bromo-4-ethylsulfanylphenyl)ethanamine
CID 105424591
[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 114893794
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-ethylsulfanylaniline?
The IUPAC name of 3-(aminomethyl)-4-ethylsulfanylaniline (CID 82504016) is 3-(aminomethyl)-4-ethylsulfanylaniline.
What is the SMILES notation for 3-(aminomethyl)-4-ethylsulfanylaniline?
The canonical SMILES for 3-(aminomethyl)-4-ethylsulfanylaniline is CCSc1ccc(N)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-ethylsulfanylaniline?
The InChIKey is ZHZNRTGYHZKBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-2-12-9-4-3-8(11)5-7(9)6-10/h3-5H,2,6,10-11H2,1H3.
What are the key properties of 3-(aminomethyl)-4-ethylsulfanylaniline?
3-(aminomethyl)-4-ethylsulfanylaniline has a molecular weight of 182.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-ethylsulfanylaniline is sourced from PubChem (CID 82504016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).