N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride

C14H25BrCl2N2 — CID 17215009

IUPACN-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1cccc(Br)c1.Cl.Cl
InChIInChI=1S/C14H23BrN2.2ClH/c1-3-17(4-2)10-6-9-16-12-13-7-5-8-14(15)11-13;;/h5,7-8,11,16H,3-4,6,9-10,12H2,1-2H3;2*1H
InChIKeyBTLMYLGUXBBCBB-UHFFFAOYSA-N
MW372.18 g/mol
LogP4.11
Rot. Bonds8

About N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride

N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215009) has the molecular formula C14H25BrCl2N2 and a molecular weight of 372.18 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215009
Molecular FormulaC14H25BrCl2N2
Molecular Weight372.18 g/mol
Exact Mass370.06
IUPAC NameN-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1cccc(Br)c1.Cl.Cl
InChIInChI=1S/C14H23BrN2.2ClH/c1-3-17(4-2)10-6-9-16-12-13-7-5-8-14(15)11-13;;/h5,7-8,11,16H,3-4,6,9-10,12H2,1-2H3;2*1H
InChIKeyBTLMYLGUXBBCBB-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214537
N-[(3-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 4712070
5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211575
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979
2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
CID 2960455
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107972005
N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215323
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine
CID 55040345
N-[(3-bromophenyl)methyl]-N'-methyl-N'-phenylethane-1,2-diamine
CID 112823297
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241414

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (CID 17215009) is N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is CCN(CC)CCCNCc1cccc(Br)c1.Cl.Cl.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is BTLMYLGUXBBCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2.2ClH/c1-3-17(4-2)10-6-9-16-12-13-7-5-8-14(15)11-13;;/h5,7-8,11,16H,3-4,6,9-10,12H2,1-2H3;2*1H.
What are the key properties of N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 372.18 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).