N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine

C17H28BrN3 — CID 102771134

IUPACN'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)Cc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C17H28BrN3/c1-20(2)9-4-10-21(3)13-15-6-5-14(11-17(15)18)12-19-16-7-8-16/h5-6,11,16,19H,4,7-10,12-13H2,1-3H3
InChIKeyRORFMYIYACGJJQ-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.08
Rot. Bonds9

About N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 102771134) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID102771134
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC NameN'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)Cc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C17H28BrN3/c1-20(2)9-4-10-21(3)13-15-6-5-14(11-17(15)18)12-19-16-7-8-16/h5-6,11,16,19H,4,7-10,12-13H2,1-3H3
InChIKeyRORFMYIYACGJJQ-UHFFFAOYSA-N
XLogP3.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[[methyl(pent-4-enyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102771942
N-[[3-bromo-4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102770756
N-[[3-bromo-4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102771678
N-[[3-bromo-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102769676
N-[[3-bromo-4-[[ethyl(propyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102769498
N-[[4-methoxy-3-[[methyl(pentyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62017224
N'-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102997477
N'-[(2-bromo-4-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 107987676
2-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl-prop-2-enylamino]ethanol
CID 102771931
N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102997500
N'-[(2-bromophenyl)methyl]-N-cyclopropyl-N'-methylbutane-1,4-diamine
CID 62437312
N-[[4-fluoro-3-[[methyl(3-methylbutyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 107454747

Frequently Asked Questions

What is the IUPAC name of N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 102771134) is N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)Cc1ccc(CNC2CC2)cc1Br.
What is the InChIKey of N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is RORFMYIYACGJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-20(2)9-4-10-21(3)13-15-6-5-14(11-17(15)18)12-19-16-7-8-16/h5-6,11,16,19H,4,7-10,12-13H2,1-3H3.
What are the key properties of N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 354.34 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 102771134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).