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

C15H26BrN3 — CID 102994147

IUPACN'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)c1ccc([C@@H](C)N)cc1Br
InChIInChI=1S/C15H26BrN3/c1-5-19(10-6-9-18(3)4)15-8-7-13(12(2)17)11-14(15)16/h7-8,11-12H,5-6,9-10,17H2,1-4H3/t12-/m1/s1
InChIKeySSEKPGMUVUMBHX-GFCCVEGCSA-N
MW328.30 g/mol
LogP3.25
Rot. Bonds7

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

N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 102994147) has the molecular formula C15H26BrN3 and a molecular weight of 328.30 g/mol. Its IUPAC name is N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID102994147
Molecular FormulaC15H26BrN3
Molecular Weight328.30 g/mol
Exact Mass327.13
IUPAC NameN'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CCCN(C)C)c1ccc([C@@H](C)N)cc1Br
InChIInChI=1S/C15H26BrN3/c1-5-19(10-6-9-18(3)4)15-8-7-13(12(2)17)11-14(15)16/h7-8,11-12H,5-6,9-10,17H2,1-4H3/t12-/m1/s1
InChIKeySSEKPGMUVUMBHX-GFCCVEGCSA-N
XLogP3.25
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904
4-[(1S)-1-aminoethyl]-2-bromo-N-ethyl-N-(2-methylbutyl)aniline
CID 79477246
4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2-methylbutyl)aniline
CID 79476860
N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102994146
4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 62911180
4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189362
4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
CID 78944493
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
3-[4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoroanilino]propan-1-ol
CID 104861804

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 102994147) is N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCN(CCCN(C)C)c1ccc([C@@H](C)N)cc1Br.
What is the InChIKey of N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is SSEKPGMUVUMBHX-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H26BrN3/c1-5-19(10-6-9-18(3)4)15-8-7-13(12(2)17)11-14(15)16/h7-8,11-12H,5-6,9-10,17H2,1-4H3/t12-/m1/s1.
What are the key properties of N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 328.30 g/mol, XLogP of 3.25, 7 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'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 102994147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).