N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine

C13H19BrClNO2 — CID 113468132

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
SMILESCOCCN(CCCl)Cc1cc(OC)ccc1Br
InChIInChI=1S/C13H19BrClNO2/c1-17-8-7-16(6-5-15)10-11-9-12(18-2)3-4-13(11)14/h3-4,9H,5-8,10H2,1-2H3
InChIKeyOURYABUXQQNMSW-UHFFFAOYSA-N
MW336.66 g/mol
LogP3.14
Rot. Bonds8

About N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine

N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine (PubChem CID 113468132) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
PubChem CID113468132
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
SMILESCOCCN(CCCl)Cc1cc(OC)ccc1Br
InChIInChI=1S/C13H19BrClNO2/c1-17-8-7-16(6-5-15)10-11-9-12(18-2)3-4-13(11)14/h3-4,9H,5-8,10H2,1-2H3
InChIKeyOURYABUXQQNMSW-UHFFFAOYSA-N
XLogP3.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.14
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

methyl 3-[(2-bromo-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115536450
N-[(2-bromo-5-methoxyphenyl)methyl]-2-ethoxy-N-ethylethanamine
CID 65325974
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-methoxyethyl)butan-2-amine
CID 65325866
2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]ethanol
CID 115613643
2-[(2-bromo-5-methoxyphenyl)methyl-propylamino]ethanol
CID 65326713
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
CID 114166792
N'-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-N'-propylethane-1,2-diamine
CID 65323211
5-methoxy-2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]phenol
CID 82978309
N'-[(2-bromo-5-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 65323346
N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 102878826
2-chloro-N-ethyl-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102878820
2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39382765

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine (CID 113468132) is N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine is COCCN(CCCl)Cc1cc(OC)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine?
The InChIKey is OURYABUXQQNMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2/c1-17-8-7-16(6-5-15)10-11-9-12(18-2)3-4-13(11)14/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine?
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine has a molecular weight of 336.66 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine is sourced from PubChem (CID 113468132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).