N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline

C27H26BrNO2 — CID 126123853

IUPACN-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
SMILESCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H26BrNO2/c1-18-8-6-13-25(19(18)2)29-16-20-14-24(28)27(26(15-20)30-3)31-17-22-11-7-10-21-9-4-5-12-23(21)22/h4-15,29H,16-17H2,1-3H3
InChIKeyPEELQFLVRGJKAI-UHFFFAOYSA-N
MW476.41 g/mol
LogP7.42
Rot. Bonds7

About N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline

N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline (PubChem CID 126123853) has the molecular formula C27H26BrNO2 and a molecular weight of 476.41 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
PubChem CID126123853
Molecular FormulaC27H26BrNO2
Molecular Weight476.41 g/mol
Exact Mass475.11
IUPAC NameN-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
SMILESCOc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H26BrNO2/c1-18-8-6-13-25(19(18)2)29-16-20-14-24(28)27(26(15-20)30-3)31-17-22-11-7-10-21-9-4-5-12-23(21)22/h4-15,29H,16-17H2,1-3H3
InChIKeyPEELQFLVRGJKAI-UHFFFAOYSA-N
XLogP7.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
CID 126126981
N-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126125357
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126118437
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dimethylaniline
CID 126128067
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline
CID 126118689
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
N-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126126160
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 126122097

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline?
The IUPAC name of N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline (CID 126123853) is N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline is COc1cc(CNc2cccc(C)c2C)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline?
The InChIKey is PEELQFLVRGJKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO2/c1-18-8-6-13-25(19(18)2)29-16-20-14-24(28)27(26(15-20)30-3)31-17-22-11-7-10-21-9-4-5-12-23(21)22/h4-15,29H,16-17H2,1-3H3.
What are the key properties of N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline?
N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline has a molecular weight of 476.41 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline is sourced from PubChem (CID 126123853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).