N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide

C12H13BrClNO — CID 169476328

IUPACN-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1ccc(C=CCBr)cc1
InChIInChI=1S/C12H13BrClNO/c13-8-1-2-10-3-5-11(6-4-10)15-12(16)7-9-14/h1-6H,7-9H2,(H,15,16)
InChIKeyORJPXEJOGLWTNS-UHFFFAOYSA-N
MW302.60 g/mol
LogP3.66
Rot. Bonds5

About N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide

N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide (PubChem CID 169476328) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide
PubChem CID169476328
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC NameN-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1ccc(C=CCBr)cc1
InChIInChI=1S/C12H13BrClNO/c13-8-1-2-10-3-5-11(6-4-10)15-12(16)7-9-14/h1-6H,7-9H2,(H,15,16)
InChIKeyORJPXEJOGLWTNS-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide
CID 170498333
3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide
CID 169456060
N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide
CID 170487803
ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
CID 170797033
[4-(3-bromoprop-1-enyl)phenyl]urea
CID 169475818
N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide
CID 170500064
N-[4-(4-chlorobut-1-enyl)phenyl]acetamide
CID 170499596
3-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 110480815
(E)-N-[4-(chloromethyl)phenyl]-7-phenylhept-6-enamide
CID 174957132
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N,N'-bis(4-ethenylphenyl)butanediamide
CID 12519604
N-(4-formylphenyl)butanamide
CID 14471017

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide?
The IUPAC name of N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide (CID 169476328) is N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide.
What is the SMILES notation for N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide?
The canonical SMILES for N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide is O=C(CCCl)Nc1ccc(C=CCBr)cc1.
What is the InChIKey of N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide?
The InChIKey is ORJPXEJOGLWTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c13-8-1-2-10-3-5-11(6-4-10)15-12(16)7-9-14/h1-6H,7-9H2,(H,15,16).
What are the key properties of N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide?
N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide has a molecular weight of 302.60 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide is sourced from PubChem (CID 169476328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).