N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine

C16H24N2O2 — CID 63009502

IUPACN-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCCCN(C)Cc1ccc(OC)c(C#CCN)c1
InChIInChI=1S/C16H24N2O2/c1-18(10-5-11-19-2)13-14-7-8-16(20-3)15(12-14)6-4-9-17/h7-8,12H,5,9-11,13,17H2,1-3H3
InChIKeyXNNJUDYIJRJSDX-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.47
Rot. Bonds7

About N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine

N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine (PubChem CID 63009502) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
PubChem CID63009502
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCCCN(C)Cc1ccc(OC)c(C#CCN)c1
InChIInChI=1S/C16H24N2O2/c1-18(10-5-11-19-2)13-14-7-8-16(20-3)15(12-14)6-4-9-17/h7-8,12H,5,9-11,13,17H2,1-3H3
InChIKeyXNNJUDYIJRJSDX-UHFFFAOYSA-N
XLogP1.47
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.47
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-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009322
3-[5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxyphenyl]prop-2-yn-1-amine
CID 63691204
3-[2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63009869
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428154
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 55141662
2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid
CID 106793619
2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile
CID 103758430
4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987066
5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol
CID 107203671
3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969274
3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide
CID 83023217
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine (CID 63009502) is N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine is COCCCN(C)Cc1ccc(OC)c(C#CCN)c1.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine?
The InChIKey is XNNJUDYIJRJSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-18(10-5-11-19-2)13-14-7-8-16(20-3)15(12-14)6-4-9-17/h7-8,12H,5,9-11,13,17H2,1-3H3.
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine?
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine has a molecular weight of 276.38 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine is sourced from PubChem (CID 63009502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).