N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine

C17H28Br2N2O — CID 29241691

IUPACN-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCCOc1c(Br)cc(Br)cc1CNCCCN(CC)CC
InChIInChI=1S/C17H28Br2N2O/c1-4-10-22-17-14(11-15(18)12-16(17)19)13-20-8-7-9-21(5-2)6-3/h11-12,20H,4-10,13H2,1-3H3
InChIKeyMCALMIHTFFJQTQ-UHFFFAOYSA-N
MW436.23 g/mol
LogP4.82
Rot. Bonds11

About N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine

N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 29241691) has the molecular formula C17H28Br2N2O and a molecular weight of 436.23 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID29241691
Molecular FormulaC17H28Br2N2O
Molecular Weight436.23 g/mol
Exact Mass434.06
IUPAC NameN-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCCOc1c(Br)cc(Br)cc1CNCCCN(CC)CC
InChIInChI=1S/C17H28Br2N2O/c1-4-10-22-17-14(11-15(18)12-16(17)19)13-20-8-7-9-21(5-2)6-3/h11-12,20H,4-10,13H2,1-3H3
InChIKeyMCALMIHTFFJQTQ-UHFFFAOYSA-N
XLogP4.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol
CID 29241687
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 29224940
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241414
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclopropanamine
CID 29225012
N-[(3,5-dichloro-2-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 29241701
N-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine
CID 29225030
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538759
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine (CID 29241691) is N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine is CCCOc1c(Br)cc(Br)cc1CNCCCN(CC)CC.
What is the InChIKey of N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is MCALMIHTFFJQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28Br2N2O/c1-4-10-22-17-14(11-15(18)12-16(17)19)13-20-8-7-9-21(5-2)6-3/h11-12,20H,4-10,13H2,1-3H3.
What are the key properties of N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine?
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 436.23 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 29241691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).