3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline

C14H21BrN2 — CID 114069204

IUPAC3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline
SMILESC=CCN(C)c1ccc(C(C)NCC)c(Br)c1
InChIInChI=1S/C14H21BrN2/c1-5-9-17(4)12-7-8-13(14(15)10-12)11(3)16-6-2/h5,7-8,10-11,16H,1,6,9H2,2-4H3
InChIKeyDLOAERYKPCYCNG-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.74
Rot. Bonds6

About 3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline

3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline (PubChem CID 114069204) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline.

Molecular Properties

Compound Name3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline
PubChem CID114069204
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline
SMILESC=CCN(C)c1ccc(C(C)NCC)c(Br)c1
InChIInChI=1S/C14H21BrN2/c1-5-9-17(4)12-7-8-13(14(15)10-12)11(3)16-6-2/h5,7-8,10-11,16H,1,6,9H2,2-4H3
InChIKeyDLOAERYKPCYCNG-UHFFFAOYSA-N
XLogP3.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.74
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[bis(prop-2-enyl)amino]-2-[1-(ethylamino)ethyl]phenol
CID 79600227
5-bromo-N-ethyl-2-[1-(ethylamino)ethyl]-N-prop-2-enylaniline
CID 82968474
3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline
CID 114068929
(1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol
CID 114069819
4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline
CID 166131871
3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylcyclopropyl)methyl]aniline
CID 114069158
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-prop-2-enylaniline
CID 82968195
2-[1-(ethylamino)ethyl]-5-[methyl(3,3,3-trifluoropropyl)amino]phenol
CID 79603229
1-[2-bromo-4-(2-methylimidazol-1-yl)phenyl]-N-ethylethanamine
CID 114069303
1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
CID 82969017
N-ethyl-1-(4-methyl-2-prop-2-enoxyphenyl)ethanamine
CID 63640648
5-bromo-N,N-diethyl-2-[1-(ethylamino)ethyl]aniline
CID 82971768

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline?
The IUPAC name of 3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline (CID 114069204) is 3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline.
What is the SMILES notation for 3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline?
The canonical SMILES for 3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline is C=CCN(C)c1ccc(C(C)NCC)c(Br)c1.
What is the InChIKey of 3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline?
The InChIKey is DLOAERYKPCYCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-5-9-17(4)12-7-8-13(14(15)10-12)11(3)16-6-2/h5,7-8,10-11,16H,1,6,9H2,2-4H3.
What are the key properties of 3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline?
3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline has a molecular weight of 297.24 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline is sourced from PubChem (CID 114069204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).