N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline

C25H21BrClNO — CID 126128463

IUPACN-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)cc1Cl
InChIInChI=1S/C25H21BrClNO/c1-17-9-11-22(14-24(17)27)28-15-20-13-21(26)10-12-25(20)29-16-19-7-4-6-18-5-2-3-8-23(18)19/h2-14,28H,15-16H2,1H3
InChIKeyZXAZPCVBEXMBGM-UHFFFAOYSA-N
MW466.81 g/mol
LogP7.76
Rot. Bonds6

About N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline

N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline (PubChem CID 126128463) has the molecular formula C25H21BrClNO and a molecular weight of 466.81 g/mol. Its IUPAC name is N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline
PubChem CID126128463
Molecular FormulaC25H21BrClNO
Molecular Weight466.81 g/mol
Exact Mass465.05
IUPAC NameN-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)cc1Cl
InChIInChI=1S/C25H21BrClNO/c1-17-9-11-22(14-24(17)27)28-15-20-13-21(26)10-12-25(20)29-16-19-7-4-6-18-5-2-3-8-23(18)19/h2-14,28H,15-16H2,1H3
InChIKeyZXAZPCVBEXMBGM-UHFFFAOYSA-N
XLogP7.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.81
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126119144
N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-ethylaniline
CID 126121639
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126123701
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126126160
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 126122097
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126184009
2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43757359
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline
CID 126118689
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332470
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
CID 126201034

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline (CID 126128463) is N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline is Cc1ccc(NCc2cc(Br)ccc2OCc2cccc3ccccc23)cc1Cl.
What is the InChIKey of N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline?
The InChIKey is ZXAZPCVBEXMBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClNO/c1-17-9-11-22(14-24(17)27)28-15-20-13-21(26)10-12-25(20)29-16-19-7-4-6-18-5-2-3-8-23(18)19/h2-14,28H,15-16H2,1H3.
What are the key properties of N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline?
N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline has a molecular weight of 466.81 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 126128463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).