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

C13H17ClN2O — CID 170487803

IUPACN-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide
SMILESNCCC=Cc1ccc(NC(=O)CCCl)cc1
InChIInChI=1S/C13H17ClN2O/c14-9-8-13(17)16-12-6-4-11(5-7-12)3-1-2-10-15/h1,3-7H,2,8-10,15H2,(H,16,17)
InChIKeyXSVOELBZCQOJGE-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.62
Rot. Bonds6

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

N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide (PubChem CID 170487803) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide
PubChem CID170487803
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC NameN-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide
SMILESNCCC=Cc1ccc(NC(=O)CCCl)cc1
InChIInChI=1S/C13H17ClN2O/c14-9-8-13(17)16-12-6-4-11(5-7-12)3-1-2-10-15/h1,3-7H,2,8-10,15H2,(H,16,17)
InChIKeyXSVOELBZCQOJGE-UHFFFAOYSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide
CID 169476328
ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
CID 170797033
N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide
CID 170500064
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-aminobut-1-enyl)phenyl]prop-2-enoic acid
CID 170487446
4-(4-aminobut-1-enyl)benzaldehyde
CID 170486569
3-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 110480815
N-[4-(4-acetamidobut-1-enyl)phenyl]-3-oxobutanamide
CID 170489616
benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate
CID 170494713

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide?
The IUPAC name of N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide (CID 170487803) is N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide.
What is the SMILES notation for N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide?
The canonical SMILES for N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide is NCCC=Cc1ccc(NC(=O)CCCl)cc1.
What is the InChIKey of N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide?
The InChIKey is XSVOELBZCQOJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c14-9-8-13(17)16-12-6-4-11(5-7-12)3-1-2-10-15/h1,3-7H,2,8-10,15H2,(H,16,17).
What are the key properties of N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide?
N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide has a molecular weight of 252.75 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide is sourced from PubChem (CID 170487803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).