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

C18H33BrCl2N2 — CID 17214537

IUPACN-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cccc(Br)c1.Cl.Cl
InChIInChI=1S/C18H31BrN2.2ClH/c1-3-5-12-21(13-6-4-2)14-8-11-20-16-17-9-7-10-18(19)15-17;;/h7,9-10,15,20H,3-6,8,11-14,16H2,1-2H3;2*1H
InChIKeyVKKDRPKRCKCGHZ-UHFFFAOYSA-N
MW428.29 g/mol
LogP5.67
Rot. Bonds12

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

N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride (PubChem CID 17214537) has the molecular formula C18H33BrCl2N2 and a molecular weight of 428.29 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
PubChem CID17214537
Molecular FormulaC18H33BrCl2N2
Molecular Weight428.29 g/mol
Exact Mass426.12
IUPAC NameN-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cccc(Br)c1.Cl.Cl
InChIInChI=1S/C18H31BrN2.2ClH/c1-3-5-12-21(13-6-4-2)14-8-11-20-16-17-9-7-10-18(19)15-17;;/h7,9-10,15,20H,3-6,8,11-14,16H2,1-2H3;2*1H
InChIKeyVKKDRPKRCKCGHZ-UHFFFAOYSA-N
XLogP5.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 55.67
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'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215009
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
N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808184
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214569
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214557
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride (CID 17214537) is N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1cccc(Br)c1.Cl.Cl.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
The InChIKey is VKKDRPKRCKCGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrN2.2ClH/c1-3-5-12-21(13-6-4-2)14-8-11-20-16-17-9-7-10-18(19)15-17;;/h7,9-10,15,20H,3-6,8,11-14,16H2,1-2H3;2*1H.
What are the key properties of N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride has a molecular weight of 428.29 g/mol, XLogP of 5.67, 12 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'-dibutylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).