[4-(2-aminoethyl)phenyl]-benzylsulfamic acid

C15H18N2O3S — CID 154367285

IUPAC[4-(2-aminoethyl)phenyl]-benzylsulfamic acid
SMILESNCCc1ccc(N(Cc2ccccc2)S(=O)(=O)O)cc1
InChIInChI=1S/C15H18N2O3S/c16-11-10-13-6-8-15(9-7-13)17(21(18,19)20)12-14-4-2-1-3-5-14/h1-9H,10-12,16H2,(H,18,19,20)
InChIKeyQFRIOLXYNKBUMQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.00
Rot. Bonds6

About [4-(2-aminoethyl)phenyl]-benzylsulfamic acid

[4-(2-aminoethyl)phenyl]-benzylsulfamic acid (PubChem CID 154367285) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl]-benzylsulfamic acid.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl]-benzylsulfamic acid
PubChem CID154367285
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name[4-(2-aminoethyl)phenyl]-benzylsulfamic acid
SMILESNCCc1ccc(N(Cc2ccccc2)S(=O)(=O)O)cc1
InChIInChI=1S/C15H18N2O3S/c16-11-10-13-6-8-15(9-7-13)17(21(18,19)20)12-14-4-2-1-3-5-14/h1-9H,10-12,16H2,(H,18,19,20)
InChIKeyQFRIOLXYNKBUMQ-UHFFFAOYSA-N
XLogP2.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956
N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide
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CID 71364418
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl]-benzylsulfamic acid?
The IUPAC name of [4-(2-aminoethyl)phenyl]-benzylsulfamic acid (CID 154367285) is [4-(2-aminoethyl)phenyl]-benzylsulfamic acid.
What is the SMILES notation for [4-(2-aminoethyl)phenyl]-benzylsulfamic acid?
The canonical SMILES for [4-(2-aminoethyl)phenyl]-benzylsulfamic acid is NCCc1ccc(N(Cc2ccccc2)S(=O)(=O)O)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl]-benzylsulfamic acid?
The InChIKey is QFRIOLXYNKBUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c16-11-10-13-6-8-15(9-7-13)17(21(18,19)20)12-14-4-2-1-3-5-14/h1-9H,10-12,16H2,(H,18,19,20).
What are the key properties of [4-(2-aminoethyl)phenyl]-benzylsulfamic acid?
[4-(2-aminoethyl)phenyl]-benzylsulfamic acid has a molecular weight of 306.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl]-benzylsulfamic acid is sourced from PubChem (CID 154367285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).