5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline

C12H19BrN2 — CID 117115684

IUPAC5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline
SMILESCN(C)c1cc(CCCCN)ccc1Br
InChIInChI=1S/C12H19BrN2/c1-15(2)12-9-10(5-3-4-8-14)6-7-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyCHSOYVZCAATBAM-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.80
Rot. Bonds5

About 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline

5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline (PubChem CID 117115684) has the molecular formula C12H19BrN2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline.

Molecular Properties

Compound Name5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline
PubChem CID117115684
Molecular FormulaC12H19BrN2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC Name5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline
SMILESCN(C)c1cc(CCCCN)ccc1Br
InChIInChI=1S/C12H19BrN2/c1-15(2)12-9-10(5-3-4-8-14)6-7-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyCHSOYVZCAATBAM-UHFFFAOYSA-N
XLogP2.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline?
The IUPAC name of 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline (CID 117115684) is 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline.
What is the SMILES notation for 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline?
The canonical SMILES for 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline is CN(C)c1cc(CCCCN)ccc1Br.
What is the InChIKey of 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline?
The InChIKey is CHSOYVZCAATBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2/c1-15(2)12-9-10(5-3-4-8-14)6-7-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline?
5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline has a molecular weight of 271.20 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-2-bromo-N,N-dimethylaniline is sourced from PubChem (CID 117115684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).