N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline

C14H24N2OS — CID 115711614

IUPACN,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline
SMILESCC(CCNCc1ccc(N(C)C)cc1)S(C)=O
InChIInChI=1S/C14H24N2OS/c1-12(18(4)17)9-10-15-11-13-5-7-14(8-6-13)16(2)3/h5-8,12,15H,9-11H2,1-4H3
InChIKeyPKGIAJZDSALLHW-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.00
Rot. Bonds7

About N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline

N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline (PubChem CID 115711614) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline
PubChem CID115711614
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC NameN,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline
SMILESCC(CCNCc1ccc(N(C)C)cc1)S(C)=O
InChIInChI=1S/C14H24N2OS/c1-12(18(4)17)9-10-15-11-13-5-7-14(8-6-13)16(2)3/h5-8,12,15H,9-11H2,1-4H3
InChIKeyPKGIAJZDSALLHW-UHFFFAOYSA-N
XLogP2.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711791
methyl 4-[(3-methylsulfinylbutylamino)methyl]benzoate
CID 115924396
3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 115711701
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine
CID 113490391
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694
4-[(3,3-diphenylpropylamino)methyl]-N,N-dimethylaniline
CID 162662144
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711826
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
4-[[4-(dimethylamino)phenyl]methylamino]-1-methoxybutan-2-ol
CID 103876190
3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 115711616
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline (CID 115711614) is N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline is CC(CCNCc1ccc(N(C)C)cc1)S(C)=O.
What is the InChIKey of N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline?
The InChIKey is PKGIAJZDSALLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-12(18(4)17)9-10-15-11-13-5-7-14(8-6-13)16(2)3/h5-8,12,15H,9-11H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline?
N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline has a molecular weight of 268.43 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline is sourced from PubChem (CID 115711614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).