N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine

C15H24N2S — CID 63785146

IUPACN-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine
SMILESCCC(N)Cc1ccc(N(C)C2CCSC2)cc1
InChIInChI=1S/C15H24N2S/c1-3-13(16)10-12-4-6-14(7-5-12)17(2)15-8-9-18-11-15/h4-7,13,15H,3,8-11,16H2,1-2H3
InChIKeyXXIQOMYSUMLTHD-UHFFFAOYSA-N
MW264.44 g/mol
LogP2.91
Rot. Bonds5

About N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine

N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine (PubChem CID 63785146) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine
PubChem CID63785146
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC NameN-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine
SMILESCCC(N)Cc1ccc(N(C)C2CCSC2)cc1
InChIInChI=1S/C15H24N2S/c1-3-13(16)10-12-4-6-14(7-5-12)17(2)15-8-9-18-11-15/h4-7,13,15H,3,8-11,16H2,1-2H3
InChIKeyXXIQOMYSUMLTHD-UHFFFAOYSA-N
XLogP2.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 52.91
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

N-[4-(2-aminoethyl)phenyl]-N-methylthiolan-3-amine
CID 63784257
4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
(1S)-1-[5-[methyl(thiolan-3-yl)amino]-2-pyridinyl]propan-1-ol
CID 113355290
4-[methyl(thiolan-3-yl)amino]benzaldehyde
CID 43296832
4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine
CID 83838964
6-[(1S)-1-aminoethyl]-N-methyl-N-(thiolan-3-yl)pyridin-3-amine
CID 83122062
2-amino-3-(4-hydroxyphenyl)-N-methyl-N-(thiolan-3-yl)propanamide
CID 76893763
4-(2-aminobutyl)-2-chloro-N-cyclopropyl-N-methylaniline
CID 81165762
4-(2-aminobutyl)-N-(2,2-dimethylpropyl)-N-methylaniline
CID 55237009
N-[[4-(aminomethyl)phenyl]methyl]-N-methylthiolan-3-amine
CID 43296812
4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline
CID 63817257
4-(2-aminobutyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 63794551

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine (CID 63785146) is N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine is CCC(N)Cc1ccc(N(C)C2CCSC2)cc1.
What is the InChIKey of N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine?
The InChIKey is XXIQOMYSUMLTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-3-13(16)10-12-4-6-14(7-5-12)17(2)15-8-9-18-11-15/h4-7,13,15H,3,8-11,16H2,1-2H3.
What are the key properties of N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine?
N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine has a molecular weight of 264.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 63785146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).