2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline

C12H19ClN2S — CID 79150149

IUPAC2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline
SMILESCC(C)NCCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C12H19ClN2S/c1-9(2)15-6-3-7-16-10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,3,6-7,14H2,1-2H3
InChIKeySVEVXUOCBLASHH-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.40
Rot. Bonds6

About 2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline

2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline (PubChem CID 79150149) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is 2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline
PubChem CID79150149
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Name2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline
SMILESCC(C)NCCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C12H19ClN2S/c1-9(2)15-6-3-7-16-10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,3,6-7,14H2,1-2H3
InChIKeySVEVXUOCBLASHH-UHFFFAOYSA-N
XLogP3.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-pentylsulfanylaniline
CID 79149939
N-propan-2-yl-3-(4-propan-2-ylphenyl)sulfanylpropan-1-amine
CID 61386053
2-chloro-4-propylsulfanylaniline
CID 79150326
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354
4-(4-amino-3-chlorophenyl)sulfanylbutanehydrazide
CID 79149650
2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
CID 81092982
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline
CID 114472752
2-chloro-4-pent-3-ynylsulfanylaniline
CID 104808113
3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine
CID 61385968
2-(4-amino-3-chlorophenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79149634

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline (CID 79150149) is 2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline is CC(C)NCCCSc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline?
The InChIKey is SVEVXUOCBLASHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2S/c1-9(2)15-6-3-7-16-10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,3,6-7,14H2,1-2H3.
What are the key properties of 2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline?
2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline has a molecular weight of 258.82 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline is sourced from PubChem (CID 79150149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).