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

C13H15BrClNO — CID 170498333

IUPACN-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1ccc(C=CCCBr)cc1
InChIInChI=1S/C13H15BrClNO/c14-9-2-1-3-11-4-6-12(7-5-11)16-13(17)8-10-15/h1,3-7H,2,8-10H2,(H,16,17)
InChIKeyNFJSPVKCYQDVTM-UHFFFAOYSA-N
MW316.63 g/mol
LogP4.05
Rot. Bonds6

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

N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide (PubChem CID 170498333) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide
PubChem CID170498333
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC NameN-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1ccc(C=CCCBr)cc1
InChIInChI=1S/C13H15BrClNO/c14-9-2-1-3-11-4-6-12(7-5-11)16-13(17)8-10-15/h1,3-7H,2,8-10H2,(H,16,17)
InChIKeyNFJSPVKCYQDVTM-UHFFFAOYSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide
CID 169476328
N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide
CID 170487803
3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide
CID 169456060
N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide
CID 170500064
ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
CID 170797033
N-[4-(4-chlorobut-1-enyl)phenyl]acetamide
CID 170499596
(E)-N-[4-(chloromethyl)phenyl]-7-phenylhept-6-enamide
CID 174957132
(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid
CID 170497968
[4-(3-bromoprop-1-enyl)phenyl]urea
CID 169475818
3-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 110480815
N-[4-(4-acetamidobut-1-enyl)phenyl]-3-oxobutanamide
CID 170489616
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide?
The IUPAC name of N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide (CID 170498333) is N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide.
What is the SMILES notation for N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide?
The canonical SMILES for N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide is O=C(CCCl)Nc1ccc(C=CCCBr)cc1.
What is the InChIKey of N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide?
The InChIKey is NFJSPVKCYQDVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c14-9-2-1-3-11-4-6-12(7-5-11)16-13(17)8-10-15/h1,3-7H,2,8-10H2,(H,16,17).
What are the key properties of N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide?
N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide has a molecular weight of 316.63 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide is sourced from PubChem (CID 170498333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).