N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline

C12H18N2O2S — CID 113313747

IUPACN-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCC2(CN)CC2)cc1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)11-4-2-10(3-5-11)14-9-12(8-13)6-7-12/h2-5,14H,6-9,13H2,1H3
InChIKeyWXQQWVQEQSAVEL-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.24
Rot. Bonds5

About N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline

N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline (PubChem CID 113313747) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline
PubChem CID113313747
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCC2(CN)CC2)cc1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)11-4-2-10(3-5-11)14-9-12(8-13)6-7-12/h2-5,14H,6-9,13H2,1H3
InChIKeyWXQQWVQEQSAVEL-UHFFFAOYSA-N
XLogP1.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylcyclopropyl)methyl]-4-ethylsulfonylaniline
CID 102846480
N-[1-(aminomethyl)cyclohexyl]-4-methylsulfonylaniline
CID 55243938
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 113313712
N-[[1-(aminomethyl)cyclohexyl]methyl]aniline
CID 115438130
2-methyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 65035671
4-ethylsulfonyl-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]aniline
CID 102846501
N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
CID 115201713
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline
CID 112748888
2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
CID 113283230
2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 115251246
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 115455389
4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-N-methylbenzenesulfonamide
CID 115360724

Frequently Asked Questions

What is the IUPAC name of N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline (CID 113313747) is N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(NCC2(CN)CC2)cc1.
What is the InChIKey of N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline?
The InChIKey is WXQQWVQEQSAVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-17(15,16)11-4-2-10(3-5-11)14-9-12(8-13)6-7-12/h2-5,14H,6-9,13H2,1H3.
What are the key properties of N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline?
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline has a molecular weight of 254.35 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 113313747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).