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

C27H26ClNO2 — CID 126122097

IUPACN-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
SMILESCOc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H26ClNO2/c1-18-11-12-23(13-19(18)2)29-16-20-14-25(28)27(26(15-20)30-3)31-17-22-9-6-8-21-7-4-5-10-24(21)22/h4-15,29H,16-17H2,1-3H3
InChIKeyHGBMIZFXOCHTDA-UHFFFAOYSA-N
MW431.96 g/mol
LogP7.31
Rot. Bonds7

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

N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline (PubChem CID 126122097) has the molecular formula C27H26ClNO2 and a molecular weight of 431.96 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
PubChem CID126122097
Molecular FormulaC27H26ClNO2
Molecular Weight431.96 g/mol
Exact Mass431.17
IUPAC NameN-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
SMILESCOc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H26ClNO2/c1-18-11-12-23(13-19(18)2)29-16-20-14-25(28)27(26(15-20)30-3)31-17-22-9-6-8-21-7-4-5-10-24(21)22/h4-15,29H,16-17H2,1-3H3
InChIKeyHGBMIZFXOCHTDA-UHFFFAOYSA-N
XLogP7.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]aniline
CID 126183393
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline
CID 126116410
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058853
3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline
CID 126117260
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline
CID 126118020
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723998
N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline
CID 126118689
N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126123853
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332494

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline?
The IUPAC name of N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline (CID 126122097) is N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline is COc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCc1cccc2ccccc12.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline?
The InChIKey is HGBMIZFXOCHTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO2/c1-18-11-12-23(13-19(18)2)29-16-20-14-25(28)27(26(15-20)30-3)31-17-22-9-6-8-21-7-4-5-10-24(21)22/h4-15,29H,16-17H2,1-3H3.
What are the key properties of N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline?
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline has a molecular weight of 431.96 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline is sourced from PubChem (CID 126122097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).