4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine

C14H16BrNO2 — CID 113384462

IUPAC4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine
SMILESCOC(CNc1ccc(Br)c2ccccc12)OC
InChIInChI=1S/C14H16BrNO2/c1-17-14(18-2)9-16-13-8-7-12(15)10-5-3-4-6-11(10)13/h3-8,14,16H,9H2,1-2H3
InChIKeyXCXTYFQOLRKYRI-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.63
Rot. Bonds5

About 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine

4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine (PubChem CID 113384462) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine
PubChem CID113384462
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine
SMILESCOC(CNc1ccc(Br)c2ccccc12)OC
InChIInChI=1S/C14H16BrNO2/c1-17-14(18-2)9-16-13-8-7-12(15)10-5-3-4-6-11(10)13/h3-8,14,16H,9H2,1-2H3
InChIKeyXCXTYFQOLRKYRI-UHFFFAOYSA-N
XLogP3.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine 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

4-bromo-N-(1-methoxybutan-2-yl)naphthalen-1-amine
CID 113384472
5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
CID 63697779
3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline
CID 55233671
2-N-(4-bromonaphthalen-1-yl)propane-1,2-diamine
CID 103390813
methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate
CID 103263662
5-chloro-N-(2,2-dimethoxyethyl)quinolin-8-amine
CID 63696724
1,4-dibromonaphthalene
CID 162208061
4-bromo-N-[(E)-4-chlorobut-2-enyl]naphthalen-1-amine
CID 113384488
N-(2,2-dimethoxyethyl)-2-(2-methoxyethyl)aniline
CID 102903791
4-bromo-N-(2-methylpentan-3-yl)naphthalen-1-amine
CID 113384458
4-bromo-N-[(2-ethylpyrazol-3-yl)methyl]naphthalen-1-amine
CID 114556070
N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
CID 107390120

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine?
The IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine (CID 113384462) is 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine.
What is the SMILES notation for 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine?
The canonical SMILES for 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine is COC(CNc1ccc(Br)c2ccccc12)OC.
What is the InChIKey of 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine?
The InChIKey is XCXTYFQOLRKYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-17-14(18-2)9-16-13-8-7-12(15)10-5-3-4-6-11(10)13/h3-8,14,16H,9H2,1-2H3.
What are the key properties of 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine?
4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine has a molecular weight of 310.19 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethoxyethyl)naphthalen-1-amine is sourced from PubChem (CID 113384462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).