N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine

C22H26N2OS — CID 24964524

IUPACN-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine
SMILESCNCc1cc(C#CCCNC2CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C22H26N2OS/c1-23-16-18-15-17(5-3-4-14-24-19-7-8-19)6-13-22(18)25-20-9-11-21(26-2)12-10-20/h6,9-13,15,19,23-24H,4,7-8,14,16H2,1-2H3
InChIKeyHAZUWABOLNYYCL-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.41
Rot. Bonds8

About N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine

N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine (PubChem CID 24964524) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine
PubChem CID24964524
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC NameN-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine
SMILESCNCc1cc(C#CCCNC2CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C22H26N2OS/c1-23-16-18-15-17(5-3-4-14-24-19-7-8-19)6-13-22(18)25-20-9-11-21(26-2)12-10-20/h6,9-13,15,19,23-24H,4,7-8,14,16H2,1-2H3
InChIKeyHAZUWABOLNYYCL-UHFFFAOYSA-N
XLogP4.41
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-(2-(4-(methylthio)phenoxy)phenyl)methanamine
CID 9900179
(2S,3S)-N-[(2-methoxy-5-methylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10641076
(5-(4-(4-fluoropiperidin-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 23625757
N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
CID 24964157
N-methyl(2-(4-(methylthio)phenoxy)-5-(4-morpholinobut-1-ynyl)phenyl)methanamine
CID 24964158
(5-(4-(4-isopropylpiperazin-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24964521
4-(4-(3-((Methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)piperazin-2-one
CID 24964878
(5-(4-(4-isopropyl-1,4-diazepan-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24964879
1-Isopropyl-4-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)piperazin-2-one
CID 24965234
(5-(4-(4-cyclopropylpiperazin-1-yl)butyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24965589
(5-(4-(4-isopropylpiperazin-1-yl)butyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24965590
N-methyl(2-(4-(methylthio)phenoxy)-5-(4-thiomorpholinobut-1-ynyl)phenyl)methanamine
CID 44434147

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine?
The IUPAC name of N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine (CID 24964524) is N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine.
What is the SMILES notation for N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine?
The canonical SMILES for N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine is CNCc1cc(C#CCCNC2CC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine?
The InChIKey is HAZUWABOLNYYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-23-16-18-15-17(5-3-4-14-24-19-7-8-19)6-13-22(18)25-20-9-11-21(26-2)12-10-20/h6,9-13,15,19,23-24H,4,7-8,14,16H2,1-2H3.
What are the key properties of N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine?
N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine has a molecular weight of 366.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]cyclopropanamine is sourced from PubChem (CID 24964524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).