4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline

C11H12BrN — CID 130055868

IUPAC4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#CCBr)cc1
InChIInChI=1S/C11H12BrN/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h5-8H,9H2,1-2H3
InChIKeyUEYVFXFUOLEHGC-UHFFFAOYSA-N
MW238.13 g/mol
LogP2.50
Rot. Bonds1

About 4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline

4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline (PubChem CID 130055868) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline
PubChem CID130055868
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#CCBr)cc1
InChIInChI=1S/C11H12BrN/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h5-8H,9H2,1-2H3
InChIKeyUEYVFXFUOLEHGC-UHFFFAOYSA-N
XLogP2.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dimethylamino)phenyl]prop-2-yne-1-thiol
CID 169486585
N,N-dimethyl-4-(4-methylpent-1-ynyl)aniline
CID 146003218
4-(2-bromoethynyl)-N,N-dimethylaniline
CID 86205951
4-(3-bromoprop-1-ynyl)benzonitrile
CID 86204167
1-(3-bromoprop-1-ynyl)-4-iodobenzene
CID 66726416
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]cyclopentanecarboxamide
CID 90551805
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
CID 131997733
4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline
CID 101132610
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline?
The IUPAC name of 4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline (CID 130055868) is 4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline?
The canonical SMILES for 4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline is CN(C)c1ccc(C#CCBr)cc1.
What is the InChIKey of 4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline?
The InChIKey is UEYVFXFUOLEHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h5-8H,9H2,1-2H3.
What are the key properties of 4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline?
4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline has a molecular weight of 238.13 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline is sourced from PubChem (CID 130055868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).