(1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine

C22H28ClNO3 — CID 10894424

IUPAC(1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCOc1cc([C@H]2c3ccccc3CC[C@@H]2N(C)CC(OC)OC)ccc1Cl
InChIInChI=1S/C22H28ClNO3/c1-24(14-21(26-3)27-4)19-12-10-15-7-5-6-8-17(15)22(19)16-9-11-18(23)20(13-16)25-2/h5-9,11,13,19,21-22H,10,12,14H2,1-4H3/t19-,22-/m0/s1
InChIKeyLEIMDLVAMAFLQF-UGKGYDQZSA-N
MW389.92 g/mol
LogP4.35
Rot. Bonds7

About (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine

(1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 10894424) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name(1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID10894424
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name(1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCOc1cc([C@H]2c3ccccc3CC[C@@H]2N(C)CC(OC)OC)ccc1Cl
InChIInChI=1S/C22H28ClNO3/c1-24(14-21(26-3)27-4)19-12-10-15-7-5-6-8-17(15)22(19)16-9-11-18(23)20(13-16)25-2/h5-9,11,13,19,21-22H,10,12,14H2,1-4H3/t19-,22-/m0/s1
InChIKeyLEIMDLVAMAFLQF-UGKGYDQZSA-N
XLogP4.35
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine (CID 10894424) is (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine is COc1cc([C@H]2c3ccccc3CC[C@@H]2N(C)CC(OC)OC)ccc1Cl.
What is the InChIKey of (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is LEIMDLVAMAFLQF-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-24(14-21(26-3)27-4)19-12-10-15-7-5-6-8-17(15)22(19)16-9-11-18(23)20(13-16)25-2/h5-9,11,13,19,21-22H,10,12,14H2,1-4H3/t19-,22-/m0/s1.
What are the key properties of (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine?
(1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 389.92 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(4-chloro-3-methoxyphenyl)-N-(2,2-dimethoxyethyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 10894424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).