N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine

C17H27NO3 — CID 114471507

IUPACN-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
SMILESC=C(C)CCOc1c(OC)cc(CNC(C)C)cc1OC
InChIInChI=1S/C17H27NO3/c1-12(2)7-8-21-17-15(19-5)9-14(10-16(17)20-6)11-18-13(3)4/h9-10,13,18H,1,7-8,11H2,2-6H3
InChIKeyIYLAVZCIYIMHPE-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.55
Rot. Bonds9

About N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine

N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine (PubChem CID 114471507) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
PubChem CID114471507
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
SMILESC=C(C)CCOc1c(OC)cc(CNC(C)C)cc1OC
InChIInChI=1S/C17H27NO3/c1-12(2)7-8-21-17-15(19-5)9-14(10-16(17)20-6)11-18-13(3)4/h9-10,13,18H,1,7-8,11H2,2-6H3
InChIKeyIYLAVZCIYIMHPE-UHFFFAOYSA-N
XLogP3.55
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471775
N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine
CID 60889840
N-[[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43276583
N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine
CID 60879295
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
CID 17213427
N-[[5-chloro-3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 104664908
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773
N-[[2-(3-methylbut-3-enoxy)quinolin-4-yl]methyl]propan-2-amine
CID 114470472
N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744383
3-[2,6-dimethoxy-4-(methylaminomethyl)phenoxy]-N-methylpropanamide
CID 62326748
N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine
CID 60881885
1,2,3-trimethoxy-5-(3-methylbut-3-enyl)benzene
CID 146002715

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine (CID 114471507) is N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine is C=C(C)CCOc1c(OC)cc(CNC(C)C)cc1OC.
What is the InChIKey of N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine?
The InChIKey is IYLAVZCIYIMHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)7-8-21-17-15(19-5)9-14(10-16(17)20-6)11-18-13(3)4/h9-10,13,18H,1,7-8,11H2,2-6H3.
What are the key properties of N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine?
N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine has a molecular weight of 293.41 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114471507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).