4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline

C13H21ClN2S — CID 114237199

IUPAC4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCN(C)c1ccc(C(C)N)cc1Cl
InChIInChI=1S/C13H21ClN2S/c1-10(15)11-5-6-13(12(14)9-11)16(2)7-4-8-17-3/h5-6,9-10H,4,7-8,15H2,1-3H3
InChIKeyAMDANXWFYHAKIY-UHFFFAOYSA-N
MW272.85 g/mol
LogP3.55
Rot. Bonds6

About 4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline

4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline (PubChem CID 114237199) has the molecular formula C13H21ClN2S and a molecular weight of 272.85 g/mol. Its IUPAC name is 4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline
PubChem CID114237199
Molecular FormulaC13H21ClN2S
Molecular Weight272.85 g/mol
Exact Mass272.11
IUPAC Name4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCN(C)c1ccc(C(C)N)cc1Cl
InChIInChI=1S/C13H21ClN2S/c1-10(15)11-5-6-13(12(14)9-11)16(2)7-4-8-17-3/h5-6,9-10H,4,7-8,15H2,1-3H3
InChIKeyAMDANXWFYHAKIY-UHFFFAOYSA-N
XLogP3.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.85
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-aminoethyl]-N-butyl-2-chloro-N-methylaniline
CID 63368308
N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 78948201
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutyl)aniline
CID 78935962
4-[(1R)-1-aminoethyl]-N-benzyl-2-chloro-N-methylaniline
CID 63368307
4-(1-aminoethyl)-N,N-dibutyl-2-chloroaniline
CID 63532066
4-[(1R)-1-aminoethyl]-2-chloro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 63369536
4-[(1R)-1-aminoethyl]-2-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 63532385
4-[(1R)-1-aminoethyl]-2-chloro-N-propan-2-yl-N-propylaniline
CID 55190463
4-[(1R)-1-aminoethyl]-2-chloro-N-methyl-N-(4-methylpentan-2-yl)aniline
CID 78935650
(1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol
CID 55184861
1-[[4-[(1R)-1-aminoethyl]-2-chloro-N-methylanilino]methyl]cyclopentan-1-ol
CID 104985405
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline (CID 114237199) is 4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline is CSCCCN(C)c1ccc(C(C)N)cc1Cl.
What is the InChIKey of 4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is AMDANXWFYHAKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-10(15)11-5-6-13(12(14)9-11)16(2)7-4-8-17-3/h5-6,9-10H,4,7-8,15H2,1-3H3.
What are the key properties of 4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline?
4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 272.85 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-2-chloro-N-methyl-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 114237199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).