N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline

C25H21Br2NO — CID 126118689

IUPACN-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)cc1
InChIInChI=1S/C25H21Br2NO/c1-17-9-11-21(12-10-17)28-15-18-13-23(26)25(24(27)14-18)29-16-20-7-4-6-19-5-2-3-8-22(19)20/h2-14,28H,15-16H2,1H3
InChIKeyCHFMGTOFKWQHMQ-UHFFFAOYSA-N
MW511.26 g/mol
LogP7.86
Rot. Bonds6

About N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline

N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline (PubChem CID 126118689) has the molecular formula C25H21Br2NO and a molecular weight of 511.26 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline
PubChem CID126118689
Molecular FormulaC25H21Br2NO
Molecular Weight511.26 g/mol
Exact Mass509.00
IUPAC NameN-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)cc1
InChIInChI=1S/C25H21Br2NO/c1-17-9-11-21(12-10-17)28-15-18-13-23(26)25(24(27)14-18)29-16-20-7-4-6-19-5-2-3-8-22(19)20/h2-14,28H,15-16H2,1H3
InChIKeyCHFMGTOFKWQHMQ-UHFFFAOYSA-N
XLogP7.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.26
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126123361
4-chloro-N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]aniline
CID 126183393
N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126123853
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 126122097
4-methoxy-N-[[3-(naphthalen-1-ylmethoxy)phenyl]methyl]aniline
CID 126124121
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline
CID 126116410
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
CID 43755589
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717
N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126123365
1-[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741910
N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 98050135

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline?
The IUPAC name of N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline (CID 126118689) is N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline.
What is the SMILES notation for N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline?
The canonical SMILES for N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline is Cc1ccc(NCc2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)cc1.
What is the InChIKey of N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline?
The InChIKey is CHFMGTOFKWQHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2NO/c1-17-9-11-21(12-10-17)28-15-18-13-23(26)25(24(27)14-18)29-16-20-7-4-6-19-5-2-3-8-22(19)20/h2-14,28H,15-16H2,1H3.
What are the key properties of N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline?
N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline has a molecular weight of 511.26 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline is sourced from PubChem (CID 126118689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).