N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine

C16H23NO3 — CID 60889840

IUPACN-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine
SMILESC#CCCOc1c(OC)cc(CNC(C)C)cc1OC
InChIInChI=1S/C16H23NO3/c1-6-7-8-20-16-14(18-4)9-13(10-15(16)19-5)11-17-12(2)3/h1,9-10,12,17H,7-8,11H2,2-5H3
InChIKeyIYANDLRSDOQABM-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.60
Rot. Bonds8

About N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine

N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine (PubChem CID 60889840) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine
PubChem CID60889840
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine
SMILESC#CCCOc1c(OC)cc(CNC(C)C)cc1OC
InChIInChI=1S/C16H23NO3/c1-6-7-8-20-16-14(18-4)9-13(10-15(16)19-5)11-17-12(2)3/h1,9-10,12,17H,7-8,11H2,2-5H3
InChIKeyIYANDLRSDOQABM-UHFFFAOYSA-N
XLogP2.60
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-but-3-ynoxy-3,5-dimethylphenyl)methyl]propan-2-amine
CID 55028257
N-[[3,5-dimethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471507
N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine
CID 60878171
N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
CID 55028387
N-[[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43276583
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 60882435
1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
CID 55028065
(2S)-1-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]propan-2-amine
CID 775205
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
CID 17213427
1-(4-but-3-ynoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 60877811
N-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 39356684
2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 60882437

Frequently Asked Questions

What is the IUPAC name of N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine (CID 60889840) is N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine is C#CCCOc1c(OC)cc(CNC(C)C)cc1OC.
What is the InChIKey of N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine?
The InChIKey is IYANDLRSDOQABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-6-7-8-20-16-14(18-4)9-13(10-15(16)19-5)11-17-12(2)3/h1,9-10,12,17H,7-8,11H2,2-5H3.
What are the key properties of N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine?
N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine has a molecular weight of 277.36 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-but-3-ynoxy-3,5-dimethoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 60889840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).