N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline

C12H16ClNO — CID 77051140

IUPACN-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline
SMILESCOc1ccc(N(C)CC=CCCl)cc1
InChIInChI=1S/C12H16ClNO/c1-14(10-4-3-9-13)11-5-7-12(15-2)8-6-11/h3-8H,9-10H2,1-2H3
InChIKeyCRWRZKQZXJJQEW-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.93
Rot. Bonds5

About N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline

N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline (PubChem CID 77051140) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline.

Molecular Properties

Compound NameN-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline
PubChem CID77051140
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline
SMILESCOc1ccc(N(C)CC=CCCl)cc1
InChIInChI=1S/C12H16ClNO/c1-14(10-4-3-9-13)11-5-7-12(15-2)8-6-11/h3-8H,9-10H2,1-2H3
InChIKeyCRWRZKQZXJJQEW-UHFFFAOYSA-N
XLogP2.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-2-enylsulfanyl)-4-methoxybenzene
CID 77051169
4-methoxy-N-(4-methoxyphenyl)-N-methylaniline;hydrochloride
CID 175476332
4-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257725
N-(2,2-dimethoxyethyl)-4-methoxy-N-methylaniline
CID 66224043
methyl 2-ethyl-4-(4-methoxy-N-methylanilino)but-2-enoate
CID 77100890
(E)-4-(4-methoxyphenoxy)-N,N-dimethylbut-2-en-1-amine
CID 27241016
(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 81430269
2-chloro-N-(4-methoxyphenyl)-N-methylacetamide
CID 4714233
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
1-(4-methoxyphenyl)-1,2,2-trimethylhydrazine
CID 130402433
N-ethenyl-4-methoxy-N-methylaniline
CID 142070059
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline?
The IUPAC name of N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline (CID 77051140) is N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline.
What is the SMILES notation for N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline?
The canonical SMILES for N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline is COc1ccc(N(C)CC=CCCl)cc1.
What is the InChIKey of N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline?
The InChIKey is CRWRZKQZXJJQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-14(10-4-3-9-13)11-5-7-12(15-2)8-6-11/h3-8H,9-10H2,1-2H3.
What are the key properties of N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline?
N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline has a molecular weight of 225.72 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobut-2-enyl)-4-methoxy-N-methylaniline is sourced from PubChem (CID 77051140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).