3-(4-chlorobut-1-enyl)-5-methoxyaniline

C11H14ClNO — CID 170499226

IUPAC3-(4-chlorobut-1-enyl)-5-methoxyaniline
SMILESCOc1cc(N)cc(C=CCCCl)c1
InChIInChI=1S/C11H14ClNO/c1-14-11-7-9(4-2-3-5-12)6-10(13)8-11/h2,4,6-8H,3,5,13H2,1H3
InChIKeyOJFDRBDOZJKLKJ-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.92
Rot. Bonds4

About 3-(4-chlorobut-1-enyl)-5-methoxyaniline

3-(4-chlorobut-1-enyl)-5-methoxyaniline (PubChem CID 170499226) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 3-(4-chlorobut-1-enyl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(4-chlorobut-1-enyl)-5-methoxyaniline
PubChem CID170499226
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name3-(4-chlorobut-1-enyl)-5-methoxyaniline
SMILESCOc1cc(N)cc(C=CCCCl)c1
InChIInChI=1S/C11H14ClNO/c1-14-11-7-9(4-2-3-5-12)6-10(13)8-11/h2,4,6-8H,3,5,13H2,1H3
InChIKeyOJFDRBDOZJKLKJ-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene
CID 170499055
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806
5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine
CID 170499115
4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine
CID 170486814
tert-butyl N-[3-(3-amino-5-methoxyphenyl)prop-2-enyl]carbamate
CID 169467584
4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol
CID 170478177
1-[(E)-dec-1-enyl]-3,5-dimethoxybenzene
CID 102295508
3-(3,5-dimethoxyphenyl)prop-2-en-1-ol
CID 71346140
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
CID 79698072
3-[(Z)-hept-1-enyl]-5-methoxyphenol;methane
CID 158001275

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-enyl)-5-methoxyaniline?
The IUPAC name of 3-(4-chlorobut-1-enyl)-5-methoxyaniline (CID 170499226) is 3-(4-chlorobut-1-enyl)-5-methoxyaniline.
What is the SMILES notation for 3-(4-chlorobut-1-enyl)-5-methoxyaniline?
The canonical SMILES for 3-(4-chlorobut-1-enyl)-5-methoxyaniline is COc1cc(N)cc(C=CCCCl)c1.
What is the InChIKey of 3-(4-chlorobut-1-enyl)-5-methoxyaniline?
The InChIKey is OJFDRBDOZJKLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-14-11-7-9(4-2-3-5-12)6-10(13)8-11/h2,4,6-8H,3,5,13H2,1H3.
What are the key properties of 3-(4-chlorobut-1-enyl)-5-methoxyaniline?
3-(4-chlorobut-1-enyl)-5-methoxyaniline has a molecular weight of 211.69 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-enyl)-5-methoxyaniline is sourced from PubChem (CID 170499226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).