4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline

C16H27BrN2 — CID 78944493

IUPAC4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
SMILESCCCCN(c1ccc([C@@H](C)N)cc1Br)C(C)CC
InChIInChI=1S/C16H27BrN2/c1-5-7-10-19(12(3)6-2)16-9-8-14(13(4)18)11-15(16)17/h8-9,11-13H,5-7,10,18H2,1-4H3/t12?,13-/m1/s1
InChIKeyKETOHRWSGKHOEZ-ZGTCLIOFSA-N
MW327.31 g/mol
LogP4.87
Rot. Bonds7

About 4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline

4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline (PubChem CID 78944493) has the molecular formula C16H27BrN2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
PubChem CID78944493
Molecular FormulaC16H27BrN2
Molecular Weight327.31 g/mol
Exact Mass326.14
IUPAC Name4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
SMILESCCCCN(c1ccc([C@@H](C)N)cc1Br)C(C)CC
InChIInChI=1S/C16H27BrN2/c1-5-7-10-19(12(3)6-2)16-9-8-14(13(4)18)11-15(16)17/h8-9,11-13H,5-7,10,18H2,1-4H3/t12?,13-/m1/s1
InChIKeyKETOHRWSGKHOEZ-ZGTCLIOFSA-N
XLogP4.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine
CID 63406245
4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline
CID 55005473
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492
4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146
2-N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189362
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102994147
3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
CID 62910462
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
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline?
The IUPAC name of 4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline (CID 78944493) is 4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline is CCCCN(c1ccc([C@@H](C)N)cc1Br)C(C)CC.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline?
The InChIKey is KETOHRWSGKHOEZ-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H27BrN2/c1-5-7-10-19(12(3)6-2)16-9-8-14(13(4)18)11-15(16)17/h8-9,11-13H,5-7,10,18H2,1-4H3/t12?,13-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline?
4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline has a molecular weight of 327.31 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline is sourced from PubChem (CID 78944493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).