4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline

C11H14ClNO — CID 106436586

IUPAC4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline
SMILESC/C(=C/Cl)COCc1ccc(N)cc1
InChIInChI=1S/C11H14ClNO/c1-9(6-12)7-14-8-10-2-4-11(13)5-3-10/h2-6H,7-8,13H2,1H3/b9-6-
InChIKeyKETPANSUURRETD-TWGQIWQCSA-N
MW211.69 g/mol
LogP2.93
Rot. Bonds4

About 4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline

4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline (PubChem CID 106436586) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline.

Molecular Properties

Compound Name4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline
PubChem CID106436586
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline
SMILESC/C(=C/Cl)COCc1ccc(N)cc1
InChIInChI=1S/C11H14ClNO/c1-9(6-12)7-14-8-10-2-4-11(13)5-3-10/h2-6H,7-8,13H2,1H3/b9-6-
InChIKeyKETPANSUURRETD-TWGQIWQCSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal
CID 101450016
4-(phenylmethoxymethyl)aniline
CID 11701294
4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyaniline
CID 106436606
4-(3-ethoxypropoxymethyl)aniline
CID 65176442
4-(2-methylbutoxymethyl)aniline
CID 62103627
4-(2,2-difluoroethoxymethyl)aniline
CID 60921613
2-[(4-aminophenyl)methoxy]-N-benzylacetamide
CID 28973831
1-methyl-4-(2-methylprop-2-enoxymethyl)benzene
CID 10702431
2-[(E)-3-[(4-methoxyphenyl)methoxy]-2-methylprop-1-enyl]-4,6-dimethyl-1,3-dioxane
CID 102353596
4-[(2E,4E)-5-amino-2-methylhexa-2,4-dienyl]aniline
CID 138502158
4-[(4-aminophenoxy)methyl]phenol;ethane
CID 176977170
tris[(4-aminophenyl)methyl] phosphite
CID 139990788

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline?
The IUPAC name of 4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline (CID 106436586) is 4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline.
What is the SMILES notation for 4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline?
The canonical SMILES for 4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline is C/C(=C/Cl)COCc1ccc(N)cc1.
What is the InChIKey of 4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline?
The InChIKey is KETPANSUURRETD-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-9(6-12)7-14-8-10-2-4-11(13)5-3-10/h2-6H,7-8,13H2,1H3/b9-6-.
What are the key properties of 4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline?
4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline has a molecular weight of 211.69 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-chloro-2-methylprop-2-enoxy]methyl]aniline is sourced from PubChem (CID 106436586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).