N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline

C20H20BrNO2 — CID 134846801

IUPACN-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline
SMILESCOc1c(Br)c(CNc2cccc(C)c2)c(OC)c2ccccc12
InChIInChI=1S/C20H20BrNO2/c1-13-7-6-8-14(11-13)22-12-17-18(21)20(24-3)16-10-5-4-9-15(16)19(17)23-2/h4-11,22H,12H2,1-3H3
InChIKeyQGIBKPMKCALNHA-UHFFFAOYSA-N
MW386.29 g/mol
LogP5.54
Rot. Bonds5

About N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline

N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline (PubChem CID 134846801) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline
PubChem CID134846801
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC NameN-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline
SMILESCOc1c(Br)c(CNc2cccc(C)c2)c(OC)c2ccccc12
InChIInChI=1S/C20H20BrNO2/c1-13-7-6-8-14(11-13)22-12-17-18(21)20(24-3)16-10-5-4-9-15(16)19(17)23-2/h4-11,22H,12H2,1-3H3
InChIKeyQGIBKPMKCALNHA-UHFFFAOYSA-N
XLogP5.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline?
The IUPAC name of N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline (CID 134846801) is N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline.
What is the SMILES notation for N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline?
The canonical SMILES for N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline is COc1c(Br)c(CNc2cccc(C)c2)c(OC)c2ccccc12.
What is the InChIKey of N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline?
The InChIKey is QGIBKPMKCALNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-13-7-6-8-14(11-13)22-12-17-18(21)20(24-3)16-10-5-4-9-15(16)19(17)23-2/h4-11,22H,12H2,1-3H3.
What are the key properties of N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline?
N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline has a molecular weight of 386.29 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-1,4-dimethoxynaphthalen-2-yl)methyl]-3-methylaniline is sourced from PubChem (CID 134846801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).