1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide

C15H25N3O2S — CID 62992288

IUPAC1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide
SMILESNCc1ccccc1CS(=O)(=O)NCCCN1CCCC1
InChIInChI=1S/C15H25N3O2S/c16-12-14-6-1-2-7-15(14)13-21(19,20)17-8-5-11-18-9-3-4-10-18/h1-2,6-7,17H,3-5,8-13,16H2
InChIKeyBVDNVTYESLJVFM-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.05
Rot. Bonds8

About 1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide

1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide (PubChem CID 62992288) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide
PubChem CID62992288
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide
SMILESNCc1ccccc1CS(=O)(=O)NCCCN1CCCC1
InChIInChI=1S/C15H25N3O2S/c16-12-14-6-1-2-7-15(14)13-21(19,20)17-8-5-11-18-9-3-4-10-18/h1-2,6-7,17H,3-5,8-13,16H2
InChIKeyBVDNVTYESLJVFM-UHFFFAOYSA-N
XLogP1.05
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348234
1-[2-(aminomethyl)phenyl]-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 106024265
2-[[2-(aminomethyl)phenyl]methylsulfonylamino]-N-methylethanesulfonamide
CID 106335853
4-(aminomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 62989950
2-[[2-(aminomethyl)phenyl]methylsulfonylamino]ethyl carbamate
CID 83211650
2-(aminomethyl)-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-sulfonamide
CID 106594474
1-[2-(aminomethyl)phenyl]-N-[2-[ethyl(methyl)amino]ethyl]methanesulfonamide
CID 62641813
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
N-[2-(aminomethyl)phenyl]-4-pyrrolidin-1-ylbutanamide
CID 16779594
2-[4-[[2-(aminomethyl)phenyl]methylsulfonyl]piperazin-1-yl]ethanol
CID 43579023
2-methylsulfonyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 78843443
1-[2-(aminomethyl)phenyl]-N-[(4-methylmorpholin-2-yl)methyl]methanesulfonamide
CID 79079333

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide (CID 62992288) is 1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide is NCc1ccccc1CS(=O)(=O)NCCCN1CCCC1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide?
The InChIKey is BVDNVTYESLJVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c16-12-14-6-1-2-7-15(14)13-21(19,20)17-8-5-11-18-9-3-4-10-18/h1-2,6-7,17H,3-5,8-13,16H2.
What are the key properties of 1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide?
1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)methanesulfonamide is sourced from PubChem (CID 62992288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).