3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline

C12H16ClNO — CID 114471881

IUPAC3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-9(2)6-7-14-10-4-5-12(15-3)11(13)8-10/h4-5,8,14H,1,6-7H2,2-3H3
InChIKeyMPYYBFVZOGDNCI-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.73
Rot. Bonds5

About 3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline

3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline (PubChem CID 114471881) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
PubChem CID114471881
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-9(2)6-7-14-10-4-5-12(15-3)11(13)8-10/h4-5,8,14H,1,6-7H2,2-3H3
InChIKeyMPYYBFVZOGDNCI-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-chloroprop-2-enyl)-4-methoxyaniline
CID 60680786
ethyl 3-(3-chloro-4-methoxyanilino)propanoate
CID 43174181
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
3-(3-chloro-4-methoxyanilino)-N-(2-methoxyethyl)propanamide
CID 109015076
N-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylanilino)propanamide
CID 109035530
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
N'-(3-chloro-4-methoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808092
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one
CID 109033534
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
CID 109039039
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline?
The IUPAC name of 3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline (CID 114471881) is 3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline is C=C(C)CCNc1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline?
The InChIKey is MPYYBFVZOGDNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9(2)6-7-14-10-4-5-12(15-3)11(13)8-10/h4-5,8,14H,1,6-7H2,2-3H3.
What are the key properties of 3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline?
3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline has a molecular weight of 225.72 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline is sourced from PubChem (CID 114471881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).