N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline

C12H16ClNO — CID 106437613

IUPACN-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline
SMILESCOc1ccc(NC/C(C)=C/Cl)cc1C
InChIInChI=1S/C12H16ClNO/c1-9(7-13)8-14-11-4-5-12(15-3)10(2)6-11/h4-7,14H,8H2,1-3H3/b9-7+
InChIKeyNJYVRWIOCGKHEE-VQHVLOKHSA-N
MW225.72 g/mol
LogP3.56
Rot. Bonds4

About N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline

N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline (PubChem CID 106437613) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline.

Molecular Properties

Compound NameN-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline
PubChem CID106437613
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline
SMILESCOc1ccc(NC/C(C)=C/Cl)cc1C
InChIInChI=1S/C12H16ClNO/c1-9(7-13)8-14-11-4-5-12(15-3)10(2)6-11/h4-7,14H,8H2,1-3H3/b9-7+
InChIKeyNJYVRWIOCGKHEE-VQHVLOKHSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-chloro-2-methylprop-2-enyl]-3,4-dimethoxyaniline
CID 106437326
N'-hydroxy-2-(4-methoxy-3-methylanilino)ethanimidamide
CID 77030951
1-N-[(E)-3-chloro-2-methylprop-2-enyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 106437984
ethane;2-(4-methoxy-3-methylanilino)ethanol
CID 142353980
4-methoxy-3-methyl-N-prop-2-enylaniline
CID 62140319
N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline
CID 106437627
4-methoxy-3-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 63455858
2-N-(4-methoxy-3-methylphenyl)-2-methylpropane-1,2-diamine
CID 115131601
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575
(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103252313
(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103237877
4-[(4-methoxy-3-methylanilino)methyl]benzene-1,2,3-triol
CID 103952978

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline?
The IUPAC name of N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline (CID 106437613) is N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline.
What is the SMILES notation for N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline?
The canonical SMILES for N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline is COc1ccc(NC/C(C)=C/Cl)cc1C.
What is the InChIKey of N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline?
The InChIKey is NJYVRWIOCGKHEE-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9(7-13)8-14-11-4-5-12(15-3)10(2)6-11/h4-7,14H,8H2,1-3H3/b9-7+.
What are the key properties of N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline?
N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline has a molecular weight of 225.72 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline is sourced from PubChem (CID 106437613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).