N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine

C14H22BrNO2 — CID 80680489

IUPACN-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
SMILESCCCN(CCBr)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H22BrNO2/c1-4-8-16(9-7-15)11-12-5-6-13(17-2)14(10-12)18-3/h5-6,10H,4,7-9,11H2,1-3H3
InChIKeyDMPZBRWABXYPSG-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.31
Rot. Bonds8

About N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine

N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine (PubChem CID 80680489) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
PubChem CID80680489
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
SMILESCCCN(CCBr)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H22BrNO2/c1-4-8-16(9-7-15)11-12-5-6-13(17-2)14(10-12)18-3/h5-6,10H,4,7-9,11H2,1-3H3
InChIKeyDMPZBRWABXYPSG-UHFFFAOYSA-N
XLogP3.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 80672187
N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 80679564
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405
N-bromo-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 54140133
N-[(3-methoxy-4-propoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 112800004
N-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]-N-propylpropan-1-amine
CID 84754111
4-[(dipropylamino)methyl]-2,6-dimethoxyphenol;hydrochloride
CID 45259533
[3-[(dipropylamino)methyl]-4-methoxyphenyl]methanol
CID 62018767
4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788847
N'-[(3,4-dimethoxyphenyl)methyl]-N,N'-diethylethane-1,2-diamine
CID 54986542
N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine
CID 80680270
N-[(5-bromo-2-methoxyphenyl)methyl]-N-propylpropan-1-amine
CID 55026913

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine (CID 80680489) is N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine is CCCN(CCBr)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine?
The InChIKey is DMPZBRWABXYPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-8-16(9-7-15)11-12-5-6-13(17-2)14(10-12)18-3/h5-6,10H,4,7-9,11H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine?
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 80680489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).