2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide

C14H23N3OS — CID 107441649

IUPAC2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide
SMILESCC(C)C(CN)CNc1ccccc1SCC(N)=O
InChIInChI=1S/C14H23N3OS/c1-10(2)11(7-15)8-17-12-5-3-4-6-13(12)19-9-14(16)18/h3-6,10-11,17H,7-9,15H2,1-2H3,(H2,16,18)
InChIKeyQEMNXUAARHZZIE-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.91
Rot. Bonds8

About 2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide

2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide (PubChem CID 107441649) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide
PubChem CID107441649
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide
SMILESCC(C)C(CN)CNc1ccccc1SCC(N)=O
InChIInChI=1S/C14H23N3OS/c1-10(2)11(7-15)8-17-12-5-3-4-6-13(12)19-9-14(16)18/h3-6,10-11,17H,7-9,15H2,1-2H3,(H2,16,18)
InChIKeyQEMNXUAARHZZIE-UHFFFAOYSA-N
XLogP1.91
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide
CID 65225017
2-[2-(propylamino)phenyl]sulfanylacetamide
CID 43722615
2-[[2-(aminomethyl)-3-methylbutyl]amino]-N,N-dimethylbenzamide
CID 107441753
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide
CID 62727753
2-[2-(cyclopropylmethylamino)phenyl]sulfanylacetamide
CID 43722610
4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide
CID 80543338
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
2-[[2-(aminomethyl)-3-methylbutyl]amino]-N-methylbenzenesulfonamide
CID 107441821
2-[2-[(2-methoxyphenyl)methylamino]phenyl]sulfanylacetamide
CID 43231952
2-[2-[1-(3-methylphenyl)ethylamino]phenyl]sulfanylacetamide
CID 43786495
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
2-[2-[(5-chloro-2-fluorophenyl)methylamino]phenyl]sulfanylacetamide
CID 115762712

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide?
The IUPAC name of 2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide (CID 107441649) is 2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide is CC(C)C(CN)CNc1ccccc1SCC(N)=O.
What is the InChIKey of 2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide?
The InChIKey is QEMNXUAARHZZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-10(2)11(7-15)8-17-12-5-3-4-6-13(12)19-9-14(16)18/h3-6,10-11,17H,7-9,15H2,1-2H3,(H2,16,18).
What are the key properties of 2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide?
2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide has a molecular weight of 281.43 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide is sourced from PubChem (CID 107441649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).