N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline

C12H16ClNO — CID 106437606

IUPACN-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline
SMILESCOCc1ccccc1NC/C(C)=C/Cl
InChIInChI=1S/C12H16ClNO/c1-10(7-13)8-14-12-6-4-3-5-11(12)9-15-2/h3-7,14H,8-9H2,1-2H3/b10-7+
InChIKeyPDPQKGLTELNJOT-JXMROGBWSA-N
MW225.72 g/mol
LogP3.39
Rot. Bonds5

About N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline

N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline (PubChem CID 106437606) 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]-2-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline
PubChem CID106437606
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline
SMILESCOCc1ccccc1NC/C(C)=C/Cl
InChIInChI=1S/C12H16ClNO/c1-10(7-13)8-14-12-6-4-3-5-11(12)9-15-2/h3-7,14H,8-9H2,1-2H3/b10-7+
InChIKeyPDPQKGLTELNJOT-JXMROGBWSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(Z)-3-chloro-2-methylprop-2-enyl]-2-fluoroaniline
CID 106437375
N-benzyl-2-(methoxymethyl)aniline
CID 43677932
N-(2-fluoroethyl)-2-(methoxymethyl)aniline
CID 80695014
N-[(2,6-dichlorophenyl)methyl]-2-(methoxymethyl)aniline
CID 43677929
N-(2-fluorophenyl)-2-[2-(methoxymethyl)anilino]acetamide
CID 61062982
(E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid
CID 103268799
5-[2-(methoxymethyl)anilino]pentan-1-ol
CID 62229017
2-chloro-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 112553795
2-(methoxymethyl)-N-(pyrimidin-2-ylmethyl)aniline
CID 62699918
N-tert-butyl-3-[2-(methoxymethyl)phenyl]-2-methylprop-2-en-1-amine
CID 79340745
2-amino-3-[2-(methoxymethyl)anilino]propanamide
CID 103247186
2-bromo-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 61390986

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline?
The IUPAC name of N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline (CID 106437606) is N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline?
The canonical SMILES for N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline is COCc1ccccc1NC/C(C)=C/Cl.
What is the InChIKey of N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline?
The InChIKey is PDPQKGLTELNJOT-JXMROGBWSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-10(7-13)8-14-12-6-4-3-5-11(12)9-15-2/h3-7,14H,8-9H2,1-2H3/b10-7+.
What are the key properties of N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline?
N-[(E)-3-chloro-2-methylprop-2-enyl]-2-(methoxymethyl)aniline has a molecular weight of 225.72 g/mol, XLogP of 3.39, 5 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]-2-(methoxymethyl)aniline is sourced from PubChem (CID 106437606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).