N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine

C22H37BrN2O2 — CID 17214767

IUPACN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine
SMILESC=CCOc1c(Br)cc(CNCCCN(CCCC)CCCC)cc1OC
InChIInChI=1S/C22H37BrN2O2/c1-5-8-12-25(13-9-6-2)14-10-11-24-18-19-16-20(23)22(27-15-7-3)21(17-19)26-4/h7,16-17,24H,3,5-6,8-15,18H2,1-2,4H3
InChIKeyIZAQNWWPFIWNRG-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.40
Rot. Bonds16

About N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine (PubChem CID 17214767) has the molecular formula C22H37BrN2O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine
PubChem CID17214767
Molecular FormulaC22H37BrN2O2
Molecular Weight441.45 g/mol
Exact Mass440.20
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine
SMILESC=CCOc1c(Br)cc(CNCCCN(CCCC)CCCC)cc1OC
InChIInChI=1S/C22H37BrN2O2/c1-5-8-12-25(13-9-6-2)14-10-11-24-18-19-16-20(23)22(27-15-7-3)21(17-19)26-4/h7,16-17,24H,3,5-6,8-15,18H2,1-2,4H3
InChIKeyIZAQNWWPFIWNRG-UHFFFAOYSA-N
XLogP5.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine
CID 17214907
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215137
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214953
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214631
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine (CID 17214767) is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine is C=CCOc1c(Br)cc(CNCCCN(CCCC)CCCC)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine?
The InChIKey is IZAQNWWPFIWNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrN2O2/c1-5-8-12-25(13-9-6-2)14-10-11-24-18-19-16-20(23)22(27-15-7-3)21(17-19)26-4/h7,16-17,24H,3,5-6,8-15,18H2,1-2,4H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine?
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine has a molecular weight of 441.45 g/mol, XLogP of 5.40, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine is sourced from PubChem (CID 17214767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).