N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine

C20H27BrN2O2 — CID 66538159

IUPACN'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1cc(OC)c(OCc2cccc(C)c2)cc1Br
InChIInChI=1S/C20H27BrN2O2/c1-15-6-4-7-16(10-15)14-25-20-12-18(21)17(11-19(20)24-3)13-23-9-5-8-22-2/h4,6-7,10-12,22-23H,5,8-9,13-14H2,1-3H3
InChIKeyYKEXUEYCFZMDQO-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.04
Rot. Bonds10

About N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine

N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine (PubChem CID 66538159) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
PubChem CID66538159
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC NameN'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1cc(OC)c(OCc2cccc(C)c2)cc1Br
InChIInChI=1S/C20H27BrN2O2/c1-15-6-4-7-16(10-15)14-25-20-12-18(21)17(11-19(20)24-3)13-23-9-5-8-22-2/h4,6-7,10-12,22-23H,5,8-9,13-14H2,1-3H3
InChIKeyYKEXUEYCFZMDQO-UHFFFAOYSA-N
XLogP4.04
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66535091
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66534972
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 66534993
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66535024
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537948
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66535206
N-ethyl-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propane-1,3-diamine
CID 17215636
2-[2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538313
4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544722
2-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66535164
N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 39455732

Frequently Asked Questions

What is the IUPAC name of N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine (CID 66538159) is N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine is CNCCCNCc1cc(OC)c(OCc2cccc(C)c2)cc1Br.
What is the InChIKey of N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The InChIKey is YKEXUEYCFZMDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-15-6-4-7-16(10-15)14-25-20-12-18(21)17(11-19(20)24-3)13-23-9-5-8-22-2/h4,6-7,10-12,22-23H,5,8-9,13-14H2,1-3H3.
What are the key properties of N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine has a molecular weight of 407.35 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 66538159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).