1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid

C25H36N2O4S — CID 172817222

IUPAC1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.NC1CCc2ccc(OCCNC3CC3)cc2C1Cc1ccccc1
InChIInChI=1S/C22H28N2O.C3H8O3S/c23-22-11-7-17-6-10-19(25-13-12-24-18-8-9-18)15-20(17)21(22)14-16-4-2-1-3-5-16;1-2-3-7(4,5)6/h1-6,10,15,18,21-22,24H,7-9,11-14,23H2;2-3H2,1H3,(H,4,5,6)
InChIKeySYVQUJYGXAWHDS-UHFFFAOYSA-N
MW460.64 g/mol
LogP3.70
Rot. Bonds9

About 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid

1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid (PubChem CID 172817222) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid.

Molecular Properties

Compound Name1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid
PubChem CID172817222
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.NC1CCc2ccc(OCCNC3CC3)cc2C1Cc1ccccc1
InChIInChI=1S/C22H28N2O.C3H8O3S/c23-22-11-7-17-6-10-19(25-13-12-24-18-8-9-18)15-20(17)21(22)14-16-4-2-1-3-5-16;1-2-3-7(4,5)6/h1-6,10,15,18,21-22,24H,7-9,11-14,23H2;2-3H2,1H3,(H,4,5,6)
InChIKeySYVQUJYGXAWHDS-UHFFFAOYSA-N
XLogP3.70
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 161388678
N-[[(8S)-7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 118987383
(1R,2S)-1-benzyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 118023139
N-[2-[[7-amino-8-[(4-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-N-methylpropane-1-sulfonamide;hydrochloride
CID 140556010
N-[2-[[7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]benzenesulfonamide;hydrochloride
CID 57471180
N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylethanesulfonamide
CID 91279869
N-[2-[[8-[(3-chlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
CID 59547811
N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 57471439
1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 158894025
N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide
CID 57487093
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547759
1-benzyl-7-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 159439876

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid?
The IUPAC name of 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid (CID 172817222) is 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid.
What is the SMILES notation for 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid?
The canonical SMILES for 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid is CCCS(=O)(=O)O.NC1CCc2ccc(OCCNC3CC3)cc2C1Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid?
The InChIKey is SYVQUJYGXAWHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.C3H8O3S/c23-22-11-7-17-6-10-19(25-13-12-24-18-8-9-18)15-20(17)21(22)14-16-4-2-1-3-5-16;1-2-3-7(4,5)6/h1-6,10,15,18,21-22,24H,7-9,11-14,23H2;2-3H2,1H3,(H,4,5,6).
What are the key properties of 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid?
1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid has a molecular weight of 460.64 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid is sourced from PubChem (CID 172817222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).