N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine

C33H38N2O — CID 127047516

IUPACN,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(CCCOCc3cccc4ccccc34)cc21
InChIInChI=1S/C33H38N2O/c1-34(2)21-9-22-35-32-16-6-4-12-28(32)19-20-29-18-17-26(24-33(29)35)10-8-23-36-25-30-14-7-13-27-11-3-5-15-31(27)30/h3-7,11-18,24H,8-10,19-23,25H2,1-2H3
InChIKeyYWUIURMXEQXMRN-UHFFFAOYSA-N
MW478.68 g/mol
LogP7.18
Rot. Bonds10

About N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine

N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (PubChem CID 127047516) has the molecular formula C33H38N2O and a molecular weight of 478.68 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
PubChem CID127047516
Molecular FormulaC33H38N2O
Molecular Weight478.68 g/mol
Exact Mass478.30
IUPAC NameN,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(CCCOCc3cccc4ccccc34)cc21
InChIInChI=1S/C33H38N2O/c1-34(2)21-9-22-35-32-16-6-4-12-28(32)19-20-29-18-17-26(24-33(29)35)10-8-23-36-25-30-14-7-13-27-11-3-5-15-31(27)30/h3-7,11-18,24H,8-10,19-23,25H2,1-2H3
InChIKeyYWUIURMXEQXMRN-UHFFFAOYSA-N
XLogP7.18
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (CID 127047516) is N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCc3cccc4ccccc34)cc21.
What is the InChIKey of N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The InChIKey is YWUIURMXEQXMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O/c1-34(2)21-9-22-35-32-16-6-4-12-28(32)19-20-29-18-17-26(24-33(29)35)10-8-23-36-25-30-14-7-13-27-11-3-5-15-31(27)30/h3-7,11-18,24H,8-10,19-23,25H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine has a molecular weight of 478.68 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is sourced from PubChem (CID 127047516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).