4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline

C14H21BrN2 — CID 115614882

IUPAC4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline
SMILESC=C(Br)CNCc1ccc(N(CC)CC)cc1
InChIInChI=1S/C14H21BrN2/c1-4-17(5-2)14-8-6-13(7-9-14)11-16-10-12(3)15/h6-9,16H,3-5,10-11H2,1-2H3
InChIKeyQBGKJIJFOHVZHH-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.53
Rot. Bonds7

About 4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline

4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline (PubChem CID 115614882) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline
PubChem CID115614882
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline
SMILESC=C(Br)CNCc1ccc(N(CC)CC)cc1
InChIInChI=1S/C14H21BrN2/c1-4-17(5-2)14-8-6-13(7-9-14)11-16-10-12(3)15/h6-9,16H,3-5,10-11H2,1-2H3
InChIKeyQBGKJIJFOHVZHH-UHFFFAOYSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 13430243
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2-[[[4-(diethylamino)phenyl]methylamino]methyl]phenol
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3-[[4-(diethylamino)phenyl]methylamino]-2,2-difluoropropan-1-ol
CID 104857903
N-ethyl-4-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline
CID 55009021
N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride
CID 17293948
N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
CID 17293965
N,N-diethyl-4-[[(1-methylcyclopropyl)methylamino]methyl]aniline
CID 103724362
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-[(tert-butylamino)methyl]-N,N-diethylaniline
CID 4719207
4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline
CID 115574896
2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine
CID 115614908

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline?
The IUPAC name of 4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline (CID 115614882) is 4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline is C=C(Br)CNCc1ccc(N(CC)CC)cc1.
What is the InChIKey of 4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline?
The InChIKey is QBGKJIJFOHVZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-4-17(5-2)14-8-6-13(7-9-14)11-16-10-12(3)15/h6-9,16H,3-5,10-11H2,1-2H3.
What are the key properties of 4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline?
4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline has a molecular weight of 297.24 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline is sourced from PubChem (CID 115614882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).