N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine

C17H26ClNO2 — CID 63062497

IUPACN-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCOc1cc(CNC(C)(C)C)cc(Cl)c1OCC=C(C)C
InChIInChI=1S/C17H26ClNO2/c1-12(2)7-8-21-16-14(18)9-13(10-15(16)20-6)11-19-17(3,4)5/h7,9-10,19H,8,11H2,1-6H3
InChIKeyOPGCBOWZQNPKIO-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.58
Rot. Bonds6

About N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63062497) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63062497
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC NameN-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCOc1cc(CNC(C)(C)C)cc(Cl)c1OCC=C(C)C
InChIInChI=1S/C17H26ClNO2/c1-12(2)7-8-21-16-14(18)9-13(10-15(16)20-6)11-19-17(3,4)5/h7,9-10,19H,8,11H2,1-6H3
InChIKeyOPGCBOWZQNPKIO-UHFFFAOYSA-N
XLogP4.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.58
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

N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 106436918
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
N-[[3-chloro-5-methoxy-4-(methoxymethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 65365611
N-[[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63061644
N-[[3,5-dimethyl-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63501581
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527776
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062164
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63061825
1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
CID 60887344
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
2-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenoxy]acetamide
CID 834045

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 63062497) is N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine is COc1cc(CNC(C)(C)C)cc(Cl)c1OCC=C(C)C.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is OPGCBOWZQNPKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-12(2)7-8-21-16-14(18)9-13(10-15(16)20-6)11-19-17(3,4)5/h7,9-10,19H,8,11H2,1-6H3.
What are the key properties of N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 311.85 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63062497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).