N-(2-bromoprop-2-enyl)-4-propoxyaniline

C12H16BrNO — CID 62328156

IUPACN-(2-bromoprop-2-enyl)-4-propoxyaniline
SMILESC=C(Br)CNc1ccc(OCCC)cc1
InChIInChI=1S/C12H16BrNO/c1-3-8-15-12-6-4-11(5-7-12)14-9-10(2)13/h4-7,14H,2-3,8-9H2,1H3
InChIKeySMOLOJGXWUMZCE-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.80
Rot. Bonds6

About N-(2-bromoprop-2-enyl)-4-propoxyaniline

N-(2-bromoprop-2-enyl)-4-propoxyaniline (PubChem CID 62328156) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-4-propoxyaniline.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-4-propoxyaniline
PubChem CID62328156
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-(2-bromoprop-2-enyl)-4-propoxyaniline
SMILESC=C(Br)CNc1ccc(OCCC)cc1
InChIInChI=1S/C12H16BrNO/c1-3-8-15-12-6-4-11(5-7-12)14-9-10(2)13/h4-7,14H,2-3,8-9H2,1H3
InChIKeySMOLOJGXWUMZCE-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-propoxyanilino)acetic acid
CID 15310375
2-(4-propoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54820383
(2R)-1-(4-propoxyanilino)propan-2-ol
CID 106932070
N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline
CID 79167267
N-pentan-2-yl-2-(4-propoxyanilino)acetamide
CID 62328507
2-(4-fluoroanilino)-N-(4-propoxyphenyl)acetamide
CID 54811098
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
N-(2-chloroprop-2-enyl)-4-ethoxyaniline
CID 60679510
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
2-(4-pentoxyanilino)acetic acid
CID 15310380

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-4-propoxyaniline?
The IUPAC name of N-(2-bromoprop-2-enyl)-4-propoxyaniline (CID 62328156) is N-(2-bromoprop-2-enyl)-4-propoxyaniline.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-4-propoxyaniline?
The canonical SMILES for N-(2-bromoprop-2-enyl)-4-propoxyaniline is C=C(Br)CNc1ccc(OCCC)cc1.
What is the InChIKey of N-(2-bromoprop-2-enyl)-4-propoxyaniline?
The InChIKey is SMOLOJGXWUMZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-3-8-15-12-6-4-11(5-7-12)14-9-10(2)13/h4-7,14H,2-3,8-9H2,1H3.
What are the key properties of N-(2-bromoprop-2-enyl)-4-propoxyaniline?
N-(2-bromoprop-2-enyl)-4-propoxyaniline has a molecular weight of 270.17 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-4-propoxyaniline is sourced from PubChem (CID 62328156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).