4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride

C21H31Cl3N2O2 — CID 67873327

IUPAC4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride
SMILESCN1CCc2c(Cl)ccc(OCCCCc3ccc(N)cc3)c2CC1.Cl.Cl.O
InChIInChI=1S/C21H27ClN2O.2ClH.H2O/c1-24-13-11-18-19(12-14-24)21(10-9-20(18)22)25-15-3-2-4-16-5-7-17(23)8-6-16;;;/h5-10H,2-4,11-15,23H2,1H3;2*1H;1H2
InChIKeyLVRHDUQXZSJISL-UHFFFAOYSA-N
MW449.85 g/mol
LogP4.37
Rot. Bonds6

About 4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride

4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride (PubChem CID 67873327) has the molecular formula C21H31Cl3N2O2 and a molecular weight of 449.85 g/mol. Its IUPAC name is 4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride.

Molecular Properties

Compound Name4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride
PubChem CID67873327
Molecular FormulaC21H31Cl3N2O2
Molecular Weight449.85 g/mol
Exact Mass448.15
IUPAC Name4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride
SMILESCN1CCc2c(Cl)ccc(OCCCCc3ccc(N)cc3)c2CC1.Cl.Cl.O
InChIInChI=1S/C21H27ClN2O.2ClH.H2O/c1-24-13-11-18-19(12-14-24)21(10-9-20(18)22)25-15-3-2-4-16-5-7-17(23)8-6-16;;;/h5-10H,2-4,11-15,23H2,1H3;2*1H;1H2
InChIKeyLVRHDUQXZSJISL-UHFFFAOYSA-N
XLogP4.37
TPSA69.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]aniline
CID 82092333
2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride
CID 19363240
4-[4-(4-ethylpiperazin-1-yl)butyl]aniline
CID 94274343
3-chloro-4-pentoxyaniline;hydrochloride
CID 134110655
4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride
CID 21161757
4-(3-chloropropyl)aniline
CID 11805171
3-chloro-4-[2-(dimethylamino)ethoxy]aniline;3-chloro-4-[3-(dimethylamino)propoxy]aniline;3-chloro-4-(1-methylpiperidin-4-yl)oxyaniline
CID 160686085
4-chloro-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]aniline
CID 58958175
3-chloro-4-(3-pyridin-4-ylpropoxy)aniline
CID 29006391
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethanamine
CID 84674560
4-[12-(2-methoxyethoxy)dodecyl]aniline
CID 163574819

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride?
The IUPAC name of 4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride (CID 67873327) is 4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride.
What is the SMILES notation for 4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride?
The canonical SMILES for 4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride is CN1CCc2c(Cl)ccc(OCCCCc3ccc(N)cc3)c2CC1.Cl.Cl.O.
What is the InChIKey of 4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride?
The InChIKey is LVRHDUQXZSJISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O.2ClH.H2O/c1-24-13-11-18-19(12-14-24)21(10-9-20(18)22)25-15-3-2-4-16-5-7-17(23)8-6-16;;;/h5-10H,2-4,11-15,23H2,1H3;2*1H;1H2.
What are the key properties of 4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride?
4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride has a molecular weight of 449.85 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-9-yl)oxy]butyl]aniline;hydrate;dihydrochloride is sourced from PubChem (CID 67873327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).