4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline

C17H30N2S — CID 115988039

IUPAC4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(N)Cc1ccc(N(C)C(CC)CSC)cc1C
InChIInChI=1S/C17H30N2S/c1-6-15(18)11-14-8-9-17(10-13(14)3)19(4)16(7-2)12-20-5/h8-10,15-16H,6-7,11-12,18H2,1-5H3
InChIKeyBWEUNZSGHQHFIP-UHFFFAOYSA-N
MW294.51 g/mol
LogP3.85
Rot. Bonds8

About 4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline

4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 115988039) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID115988039
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(N)Cc1ccc(N(C)C(CC)CSC)cc1C
InChIInChI=1S/C17H30N2S/c1-6-15(18)11-14-8-9-17(10-13(14)3)19(4)16(7-2)12-20-5/h8-10,15-16H,6-7,11-12,18H2,1-5H3
InChIKeyBWEUNZSGHQHFIP-UHFFFAOYSA-N
XLogP3.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol
CID 112661769
2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659771
4-(2-aminobutyl)-3-methyl-N,N-dipropylaniline
CID 63786915
4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline
CID 63795900
4-(2-aminobutyl)-N,3-dimethyl-N-(4-methylcyclohexyl)aniline
CID 63815146
4-(2-aminobutyl)-N,3-dimethyl-N-(3-methylcyclohexyl)aniline
CID 63815618
4-[(1R)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103955055
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 112656935
4-(2-aminobutyl)-N-(3-methoxypropyl)-N,3-dimethylaniline
CID 55236025
1-(2-methyl-4-propan-2-ylsulfanylphenyl)butan-2-amine
CID 63819680
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine
CID 112657003

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline (CID 115988039) is 4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline is CCC(N)Cc1ccc(N(C)C(CC)CSC)cc1C.
What is the InChIKey of 4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is BWEUNZSGHQHFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-6-15(18)11-14-8-9-17(10-13(14)3)19(4)16(7-2)12-20-5/h8-10,15-16H,6-7,11-12,18H2,1-5H3.
What are the key properties of 4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline?
4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 294.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 115988039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).