2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol

C13H21BrN2O — CID 114060727

IUPAC2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol
SMILESCCCNCc1ccc(N(C)CCO)cc1Br
InChIInChI=1S/C13H21BrN2O/c1-3-6-15-10-11-4-5-12(9-13(11)14)16(2)7-8-17/h4-5,9,15,17H,3,6-8,10H2,1-2H3
InChIKeyKIMFZEJPFZWUHY-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.38
Rot. Bonds7

About 2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol

2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol (PubChem CID 114060727) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol
PubChem CID114060727
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol
SMILESCCCNCc1ccc(N(C)CCO)cc1Br
InChIInChI=1S/C13H21BrN2O/c1-3-6-15-10-11-4-5-12(9-13(11)14)16(2)7-8-17/h4-5,9,15,17H,3,6-8,10H2,1-2H3
InChIKeyKIMFZEJPFZWUHY-UHFFFAOYSA-N
XLogP2.38
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)-3-bromo-N-methylanilino]ethanol
CID 107274749
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]ethanol
CID 114848634
2-[3-methyl-N-propyl-4-(propylaminomethyl)anilino]ethanol
CID 62135723
2-(4-bromo-N,3-dimethylanilino)ethanol
CID 82117999
3-(3-bromo-N,4-dimethylanilino)propan-1-ol
CID 82120880
N-[(2-bromo-4-chlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81495683
2-[2-fluoro-N-methyl-4-(propylaminomethyl)anilino]ethanol
CID 54879383
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488923
2-[(6-bromonaphthalen-2-yl)-methylamino]ethanol
CID 132597175
2-[(2-bromo-4-fluorophenyl)methylamino]ethanol
CID 43416404
2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol
CID 104552856

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol?
The IUPAC name of 2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol (CID 114060727) is 2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol.
What is the SMILES notation for 2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol?
The canonical SMILES for 2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol is CCCNCc1ccc(N(C)CCO)cc1Br.
What is the InChIKey of 2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol?
The InChIKey is KIMFZEJPFZWUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-3-6-15-10-11-4-5-12(9-13(11)14)16(2)7-8-17/h4-5,9,15,17H,3,6-8,10H2,1-2H3.
What are the key properties of 2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol?
2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol has a molecular weight of 301.23 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-N-methyl-4-(propylaminomethyl)anilino]ethanol is sourced from PubChem (CID 114060727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).