[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine

C12H16ClNO2 — CID 60880536

IUPAC[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
SMILESC=C(C)COc1c(Cl)cc(CN)cc1OC
InChIInChI=1S/C12H16ClNO2/c1-8(2)7-16-12-10(13)4-9(6-14)5-11(12)15-3/h4-5H,1,6-7,14H2,2-3H3
InChIKeyCZDAOTJUTUEFPB-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.76
Rot. Bonds5

About [3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine

[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine (PubChem CID 60880536) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
PubChem CID60880536
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
SMILESC=C(C)COc1c(Cl)cc(CN)cc1OC
InChIInChI=1S/C12H16ClNO2/c1-8(2)7-16-12-10(13)4-9(6-14)5-11(12)15-3/h4-5H,1,6-7,14H2,2-3H3
InChIKeyCZDAOTJUTUEFPB-UHFFFAOYSA-N
XLogP2.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60880538
2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-carbamoylacetamide
CID 28966876
1-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]propan-2-ol
CID 60879592
2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-(2-methoxyethyl)acetamide
CID 61487525
[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methanol
CID 60873214
[3-bromo-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60889264
1-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-2,3-dimethylbutan-2-ol
CID 114491498
1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine
CID 54930700
1-[[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]methyl]cyclohexan-1-ol
CID 65208476
3-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900814
2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-(3-methoxypropyl)acetamide
CID 61486427
1-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988428

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine?
The IUPAC name of [3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine (CID 60880536) is [3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine.
What is the SMILES notation for [3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine?
The canonical SMILES for [3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine is C=C(C)COc1c(Cl)cc(CN)cc1OC.
What is the InChIKey of [3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine?
The InChIKey is CZDAOTJUTUEFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(2)7-16-12-10(13)4-9(6-14)5-11(12)15-3/h4-5H,1,6-7,14H2,2-3H3.
What are the key properties of [3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine?
[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine has a molecular weight of 241.72 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine is sourced from PubChem (CID 60880536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).