2-(aminomethylsulfanyl)-4-propylaniline

C10H16N2S — CID 143324152

IUPAC2-(aminomethylsulfanyl)-4-propylaniline
SMILESCCCc1ccc(N)c(SCN)c1
InChIInChI=1S/C10H16N2S/c1-2-3-8-4-5-9(12)10(6-8)13-7-11/h4-6H,2-3,7,11-12H2,1H3
InChIKeyHOURUWBCPZRPFK-UHFFFAOYSA-N
MW196.32 g/mol
LogP2.23
Rot. Bonds4

About 2-(aminomethylsulfanyl)-4-propylaniline

2-(aminomethylsulfanyl)-4-propylaniline (PubChem CID 143324152) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-(aminomethylsulfanyl)-4-propylaniline.

Molecular Properties

Compound Name2-(aminomethylsulfanyl)-4-propylaniline
PubChem CID143324152
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name2-(aminomethylsulfanyl)-4-propylaniline
SMILESCCCc1ccc(N)c(SCN)c1
InChIInChI=1S/C10H16N2S/c1-2-3-8-4-5-9(12)10(6-8)13-7-11/h4-6H,2-3,7,11-12H2,1H3
InChIKeyHOURUWBCPZRPFK-UHFFFAOYSA-N
XLogP2.23
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-propylaniline
CID 19914844
2-[(2-amino-5-propylphenyl)methyl]-4-propylaniline
CID 139888848
4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline
CID 116998753
4-(3-aminobutyl)-2-methylsulfanylaniline
CID 116998491
2-methyl-1-(2-methyl-4-propylphenyl)sulfanyl-4-propylbenzene
CID 54545030
4-methyl-3-(4-propylphenyl)pentan-1-amine
CID 112507881
(4-amino-3-methylsulfanylphenyl)methanethiol
CID 116998535
(2-methyl-4-propylphenyl)methanamine
CID 86664509
(1S)-1-(4-propylphenyl)ethanamine
CID 7047688
1,2-difluoro-4-propylbenzene;methane
CID 160697343
2-amino-5-hexylbenzenethiol;zinc
CID 67602653
4-(4-propylphenyl)heptan-1-amine
CID 83921500

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylsulfanyl)-4-propylaniline?
The IUPAC name of 2-(aminomethylsulfanyl)-4-propylaniline (CID 143324152) is 2-(aminomethylsulfanyl)-4-propylaniline.
What is the SMILES notation for 2-(aminomethylsulfanyl)-4-propylaniline?
The canonical SMILES for 2-(aminomethylsulfanyl)-4-propylaniline is CCCc1ccc(N)c(SCN)c1.
What is the InChIKey of 2-(aminomethylsulfanyl)-4-propylaniline?
The InChIKey is HOURUWBCPZRPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-2-3-8-4-5-9(12)10(6-8)13-7-11/h4-6H,2-3,7,11-12H2,1H3.
What are the key properties of 2-(aminomethylsulfanyl)-4-propylaniline?
2-(aminomethylsulfanyl)-4-propylaniline has a molecular weight of 196.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylsulfanyl)-4-propylaniline is sourced from PubChem (CID 143324152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).