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

C15H25BrN2O2 — CID 29241878

IUPACN'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
SMILESCCCOc1c(Br)cc(CNCCCNC)cc1OC
InChIInChI=1S/C15H25BrN2O2/c1-4-8-20-15-13(16)9-12(10-14(15)19-3)11-18-7-5-6-17-2/h9-10,17-18H,4-8,11H2,1-3H3
InChIKeyNRURLLZUDVSYPH-UHFFFAOYSA-N
MW345.28 g/mol
LogP2.95
Rot. Bonds10

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

N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine (PubChem CID 29241878) has the molecular formula C15H25BrN2O2 and a molecular weight of 345.28 g/mol. Its IUPAC name is N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
PubChem CID29241878
Molecular FormulaC15H25BrN2O2
Molecular Weight345.28 g/mol
Exact Mass344.11
IUPAC NameN'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
SMILESCCCOc1c(Br)cc(CNCCCNC)cc1OC
InChIInChI=1S/C15H25BrN2O2/c1-4-8-20-15-13(16)9-12(10-14(15)19-3)11-18-7-5-6-17-2/h9-10,17-18H,4-8,11H2,1-3H3
InChIKeyNRURLLZUDVSYPH-UHFFFAOYSA-N
XLogP2.95
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.95
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-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295766
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 82685518
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 29227314
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961
1-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934145
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
CID 61170090
N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 7315144

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine (CID 29241878) is N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine is CCCOc1c(Br)cc(CNCCCNC)cc1OC.
What is the InChIKey of N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The InChIKey is NRURLLZUDVSYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O2/c1-4-8-20-15-13(16)9-12(10-14(15)19-3)11-18-7-5-6-17-2/h9-10,17-18H,4-8,11H2,1-3H3.
What are the key properties of N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine has a molecular weight of 345.28 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 29241878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).