(5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride

C19H26Cl2N2O — CID 3055532

IUPAC(5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride
SMILESCN(C)[C@H]1CCc2ccccc2[C@@H](Oc2ccc(N)cc2)C1.Cl.Cl
InChIInChI=1S/C19H24N2O.2ClH/c1-21(2)16-10-7-14-5-3-4-6-18(14)19(13-16)22-17-11-8-15(20)9-12-17;;/h3-6,8-9,11-12,16,19H,7,10,13,20H2,1-2H3;2*1H/t16-,19-;;/m0../s1
InChIKeySSZSIQOMOKHSHC-VBKBRSQCSA-N
MW369.34 g/mol
LogP4.50
Rot. Bonds3

About (5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride

(5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride (PubChem CID 3055532) has the molecular formula C19H26Cl2N2O and a molecular weight of 369.34 g/mol. Its IUPAC name is (5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride.

Molecular Properties

Compound Name(5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride
PubChem CID3055532
Molecular FormulaC19H26Cl2N2O
Molecular Weight369.34 g/mol
Exact Mass368.14
IUPAC Name(5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride
SMILESCN(C)[C@H]1CCc2ccccc2[C@@H](Oc2ccc(N)cc2)C1.Cl.Cl
InChIInChI=1S/C19H24N2O.2ClH/c1-21(2)16-10-7-14-5-3-4-6-18(14)19(13-16)22-17-11-8-15(20)9-12-17;;/h3-6,8-9,11-12,16,19H,7,10,13,20H2,1-2H3;2*1H/t16-,19-;;/m0../s1
InChIKeySSZSIQOMOKHSHC-VBKBRSQCSA-N
XLogP4.50
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride?
The IUPAC name of (5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride (CID 3055532) is (5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride.
What is the SMILES notation for (5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride?
The canonical SMILES for (5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride is CN(C)[C@H]1CCc2ccccc2[C@@H](Oc2ccc(N)cc2)C1.Cl.Cl.
What is the InChIKey of (5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride?
The InChIKey is SSZSIQOMOKHSHC-VBKBRSQCSA-N. The full InChI is InChI=1S/C19H24N2O.2ClH/c1-21(2)16-10-7-14-5-3-4-6-18(14)19(13-16)22-17-11-8-15(20)9-12-17;;/h3-6,8-9,11-12,16,19H,7,10,13,20H2,1-2H3;2*1H/t16-,19-;;/m0../s1.
What are the key properties of (5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride?
(5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride has a molecular weight of 369.34 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(4-aminophenoxy)-N,N-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine;dihydrochloride is sourced from PubChem (CID 3055532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).