bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine

C53H65N5O2 — CID 67629133

IUPACbis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1ccccc1OC)c1ccccc1.CNCCCN1c2ccccc2CCc2ccccc21.CNCCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/2C18H22N2.C17H21NO2/c2*1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h2*2-5,7-10,19H,6,11-14H2,1H3;3-11,15,18H,12-13H2,1-2H3
InChIKeyTYBFBZZHXANYEG-UHFFFAOYSA-N
MW804.14 g/mol
LogP10.49
Rot. Bonds15

About bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine

bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine (PubChem CID 67629133) has the molecular formula C53H65N5O2 and a molecular weight of 804.14 g/mol. Its IUPAC name is bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Namebis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
PubChem CID67629133
Molecular FormulaC53H65N5O2
Molecular Weight804.14 g/mol
Exact Mass803.51
IUPAC Namebis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1ccccc1OC)c1ccccc1.CNCCCN1c2ccccc2CCc2ccccc21.CNCCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/2C18H22N2.C17H21NO2/c2*1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h2*2-5,7-10,19H,6,11-14H2,1H3;3-11,15,18H,12-13H2,1-2H3
InChIKeyTYBFBZZHXANYEG-UHFFFAOYSA-N
XLogP10.49
TPSA61.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.14
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;3-[(2-methoxyphenyl)methoxy]-N-methyl-3-phenylpropan-1-amine
CID 161266462
(3S)-3-(2,3-dihydro-1H-inden-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 146397496
(3S)-3-(2,3-dihydro-1H-inden-4-yloxy)-N-methyl-3-phenylpropan-1-amine;sulfane
CID 165109071
N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine
CID 139527679
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
N-methyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 12807459
1-[3-(methylamino)propyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 61388037
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
(3R)-N-methyl-3-phenyl-3-(2-propylsulfanylphenoxy)propan-1-amine
CID 11175584
N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine
CID 139527788

Frequently Asked Questions

What is the IUPAC name of bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine (CID 67629133) is bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine is CNCCC(Oc1ccccc1OC)c1ccccc1.CNCCCN1c2ccccc2CCc2ccccc21.CNCCCN1c2ccccc2CCc2ccccc21.
What is the InChIKey of bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine?
The InChIKey is TYBFBZZHXANYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22N2.C17H21NO2/c2*1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h2*2-5,7-10,19H,6,11-14H2,1H3;3-11,15,18H,12-13H2,1-2H3.
What are the key properties of bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine?
bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine has a molecular weight of 804.14 g/mol, XLogP of 10.49, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 67629133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).