4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol

C12H18BrClN2O — CID 106841390

IUPAC4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol
SMILESNCC(NCCCCO)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H18BrClN2O/c13-9-3-4-10(11(14)7-9)12(8-15)16-5-1-2-6-17/h3-4,7,12,16-17H,1-2,5-6,8,15H2
InChIKeyJGDFCBHOLLNUQO-UHFFFAOYSA-N
MW321.65 g/mol
LogP2.46
Rot. Bonds7

About 4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol

4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol (PubChem CID 106841390) has the molecular formula C12H18BrClN2O and a molecular weight of 321.65 g/mol. Its IUPAC name is 4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol
PubChem CID106841390
Molecular FormulaC12H18BrClN2O
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC Name4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol
SMILESNCC(NCCCCO)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H18BrClN2O/c13-9-3-4-10(11(14)7-9)12(8-15)16-5-1-2-6-17/h3-4,7,12,16-17H,1-2,5-6,8,15H2
InChIKeyJGDFCBHOLLNUQO-UHFFFAOYSA-N
XLogP2.46
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[2-amino-1-(3,4-dichlorophenyl)ethyl]amino]pentan-1-ol
CID 107316920
5-[[2-amino-1-(4-bromothiophen-2-yl)ethyl]amino]pentan-1-ol
CID 107317095
3-[[2-amino-1-(2,4-difluorophenyl)ethyl]amino]propan-1-ol
CID 65378664
3-[[2-amino-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 65377403
2-amino-2-(4-bromo-2-chlorophenyl)ethanol;hydrochloride
CID 155888152
(2R)-2-(4-bromo-2-chlorophenyl)-2-fluoroethanamine;hydrochloride
CID 175839042
5-[[2-amino-1-(5-bromofuran-2-yl)ethyl]amino]pentan-1-ol
CID 107316996
1-(5-bromo-2-chlorophenyl)-N-(2-cyclopropylethyl)ethane-1,2-diamine
CID 114076857
3-amino-1-(4-bromo-2-chlorophenyl)propane-1,2-diol
CID 170829088
(2R)-2-(4-bromo-2-chlorophenyl)-2-fluoroethanamine
CID 175839043
1-(4-bromo-2-chlorophenyl)-N-ethylpropan-1-amine
CID 114979228
N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine
CID 105008686

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol?
The IUPAC name of 4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol (CID 106841390) is 4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol.
What is the SMILES notation for 4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol?
The canonical SMILES for 4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol is NCC(NCCCCO)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol?
The InChIKey is JGDFCBHOLLNUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2O/c13-9-3-4-10(11(14)7-9)12(8-15)16-5-1-2-6-17/h3-4,7,12,16-17H,1-2,5-6,8,15H2.
What are the key properties of 4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol?
4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol has a molecular weight of 321.65 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-1-(4-bromo-2-chlorophenyl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 106841390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).