N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

C20H27BrN2O2 — CID 66538646

IUPACN-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(Br)c(CNCCCN(C)C)c1OCc1ccccc1
InChIInChI=1S/C20H27BrN2O2/c1-23(2)13-7-12-22-14-17-18(21)10-11-19(24-3)20(17)25-15-16-8-5-4-6-9-16/h4-6,8-11,22H,7,12-15H2,1-3H3
InChIKeyNXEBFGBPDUZWES-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.08
Rot. Bonds10

About N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 66538646) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID66538646
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC NameN-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(Br)c(CNCCCN(C)C)c1OCc1ccccc1
InChIInChI=1S/C20H27BrN2O2/c1-23(2)13-7-12-22-14-17-18(21)10-11-19(24-3)20(17)25-15-16-8-5-4-6-9-16/h4-6,8-11,22H,7,12-15H2,1-3H3
InChIKeyNXEBFGBPDUZWES-UHFFFAOYSA-N
XLogP4.08
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538452
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538948
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538543
1-(6-bromo-3-methoxy-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 66535502
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 66535896
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538742
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536858
5-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol
CID 66535944
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66535478
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718175
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538604
2-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol
CID 66536094

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 66538646) is N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is COc1ccc(Br)c(CNCCCN(C)C)c1OCc1ccccc1.
What is the InChIKey of N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is NXEBFGBPDUZWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-23(2)13-7-12-22-14-17-18(21)10-11-19(24-3)20(17)25-15-16-8-5-4-6-9-16/h4-6,8-11,22H,7,12-15H2,1-3H3.
What are the key properties of N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 407.35 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 66538646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).