methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate

C17H23NO2S — CID 107778347

IUPACmethyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(CNC3CC3)cc2)CC1
InChIInChI=1S/C17H23NO2S/c1-20-16(19)10-17(8-9-17)12-21-15-6-2-13(3-7-15)11-18-14-4-5-14/h2-3,6-7,14,18H,4-5,8-12H2,1H3
InChIKeyMHOUBQMWBHXARM-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.37
Rot. Bonds8

About methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778347) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778347
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Namemethyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(CNC3CC3)cc2)CC1
InChIInChI=1S/C17H23NO2S/c1-20-16(19)10-17(8-9-17)12-21-15-6-2-13(3-7-15)11-18-14-4-5-14/h2-3,6-7,14,18H,4-5,8-12H2,1H3
InChIKeyMHOUBQMWBHXARM-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000490
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777463
methyl 2-[1-[[2-methyl-4-(methylaminomethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778340
methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778431
3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-N-methylpropanamide
CID 113384882
3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497079
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778406
N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63807786
methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107778347) is methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc(CNC3CC3)cc2)CC1.
What is the InChIKey of methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is MHOUBQMWBHXARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-20-16(19)10-17(8-9-17)12-21-15-6-2-13(3-7-15)11-18-14-4-5-14/h2-3,6-7,14,18H,4-5,8-12H2,1H3.
What are the key properties of methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 305.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).