1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

C24H32Cl3NO4S — CID 158126424

IUPAC1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILESCCOCCS(=O)(=O)CCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2.Cl
InChIInChI=1S/C24H31Cl2NO4S.ClH/c1-2-30-11-13-32(28,29)12-3-10-31-19-7-5-18-6-9-24(27)21(20(18)16-19)14-17-4-8-22(25)23(26)15-17;/h4-5,7-8,15-16,21,24H,2-3,6,9-14,27H2,1H3;1H
InChIKeyZVDUROZIAUASDW-UHFFFAOYSA-N
MW536.95 g/mol
LogP5.24
Rot. Bonds11

About 1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride (PubChem CID 158126424) has the molecular formula C24H32Cl3NO4S and a molecular weight of 536.95 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
PubChem CID158126424
Molecular FormulaC24H32Cl3NO4S
Molecular Weight536.95 g/mol
Exact Mass535.11
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILESCCOCCS(=O)(=O)CCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2.Cl
InChIInChI=1S/C24H31Cl2NO4S.ClH/c1-2-30-11-13-32(28,29)12-3-10-31-19-7-5-18-6-9-24(27)21(20(18)16-19)14-17-4-8-22(25)23(26)15-17;/h4-5,7-8,15-16,21,24H,2-3,6,9-14,27H2,1H3;1H
InChIKeyZVDUROZIAUASDW-UHFFFAOYSA-N
XLogP5.24
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride (CID 158126424) is 1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride is CCOCCS(=O)(=O)CCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2.Cl.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The InChIKey is ZVDUROZIAUASDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2NO4S.ClH/c1-2-30-11-13-32(28,29)12-3-10-31-19-7-5-18-6-9-24(27)21(20(18)16-19)14-17-4-8-22(25)23(26)15-17;/h4-5,7-8,15-16,21,24H,2-3,6,9-14,27H2,1H3;1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride has a molecular weight of 536.95 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride is sourced from PubChem (CID 158126424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).