4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride

C20H27ClN2O2 — CID 21161757

IUPAC4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride
SMILESCOc1cc2c(cc1OC)CCN(CCc1ccc(N)cc1)CC2.Cl
InChIInChI=1S/C20H26N2O2.ClH/c1-23-19-13-16-8-11-22(12-9-17(16)14-20(19)24-2)10-7-15-3-5-18(21)6-4-15;/h3-6,13-14H,7-12,21H2,1-2H3;1H
InChIKeyGRHNZCGSCZGFLY-UHFFFAOYSA-N
MW362.90 g/mol
LogP3.35
Rot. Bonds5

About 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride

4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride (PubChem CID 21161757) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride
PubChem CID21161757
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride
SMILESCOc1cc2c(cc1OC)CCN(CCc1ccc(N)cc1)CC2.Cl
InChIInChI=1S/C20H26N2O2.ClH/c1-23-19-13-16-8-11-22(12-9-17(16)14-20(19)24-2)10-7-15-3-5-18(21)6-4-15;/h3-6,13-14H,7-12,21H2,1-2H3;1H
InChIKeyGRHNZCGSCZGFLY-UHFFFAOYSA-N
XLogP3.35
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
CID 10041227
4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline
CID 19974556
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453580
2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453579
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
6,7-dimethoxy-2-[2-[4-(triazol-1-yl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 174718958
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 45104052
7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334
2-[3-(4-methoxyphenyl)propyl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 82581602
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride?
The IUPAC name of 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride (CID 21161757) is 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride.
What is the SMILES notation for 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride?
The canonical SMILES for 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride is COc1cc2c(cc1OC)CCN(CCc1ccc(N)cc1)CC2.Cl.
What is the InChIKey of 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride?
The InChIKey is GRHNZCGSCZGFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.ClH/c1-23-19-13-16-8-11-22(12-9-17(16)14-20(19)24-2)10-7-15-3-5-18(21)6-4-15;/h3-6,13-14H,7-12,21H2,1-2H3;1H.
What are the key properties of 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride?
4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride has a molecular weight of 362.90 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride is sourced from PubChem (CID 21161757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).