N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine

C14H24BrN3 — CID 63694904

IUPACN'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESC[C@@H](N)c1ccc(N(C)CCCN(C)C)c(Br)c1
InChIInChI=1S/C14H24BrN3/c1-11(16)12-6-7-14(13(15)10-12)18(4)9-5-8-17(2)3/h6-7,10-11H,5,8-9,16H2,1-4H3/t11-/m1/s1
InChIKeyQCDIYAOLGFATHP-LLVKDONJSA-N
MW314.27 g/mol
LogP2.86
Rot. Bonds6

About N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 63694904) has the molecular formula C14H24BrN3 and a molecular weight of 314.27 g/mol. Its IUPAC name is N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID63694904
Molecular FormulaC14H24BrN3
Molecular Weight314.27 g/mol
Exact Mass313.12
IUPAC NameN'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESC[C@@H](N)c1ccc(N(C)CCCN(C)C)c(Br)c1
InChIInChI=1S/C14H24BrN3/c1-11(16)12-6-7-14(13(15)10-12)18(4)9-5-8-17(2)3/h6-7,10-11H,5,8-9,16H2,1-4H3/t11-/m1/s1
InChIKeyQCDIYAOLGFATHP-LLVKDONJSA-N
XLogP2.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102994147
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4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
CID 104870977
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4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
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4-[(1S)-1-aminoethyl]-2-bromo-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 63532832
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 63694904) is N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine is C[C@@H](N)c1ccc(N(C)CCCN(C)C)c(Br)c1.
What is the InChIKey of N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is QCDIYAOLGFATHP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H24BrN3/c1-11(16)12-6-7-14(13(15)10-12)18(4)9-5-8-17(2)3/h6-7,10-11H,5,8-9,16H2,1-4H3/t11-/m1/s1.
What are the key properties of N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 314.27 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 63694904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).