N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine

C18H28N2O — CID 65325215

IUPACN-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine
SMILESCOc1ccc(C#CCN)c(CN(C)C(C)CC(C)C)c1
InChIInChI=1S/C18H28N2O/c1-14(2)11-15(3)20(4)13-17-12-18(21-5)9-8-16(17)7-6-10-19/h8-9,12,14-15H,10-11,13,19H2,1-5H3
InChIKeyICEOLQPEKWPFOL-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.87
Rot. Bonds6

About N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine

N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine (PubChem CID 65325215) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine
PubChem CID65325215
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine
SMILESCOc1ccc(C#CCN)c(CN(C)C(C)CC(C)C)c1
InChIInChI=1S/C18H28N2O/c1-14(2)11-15(3)20(4)13-17-12-18(21-5)9-8-16(17)7-6-10-19/h8-9,12,14-15H,10-11,13,19H2,1-5H3
InChIKeyICEOLQPEKWPFOL-UHFFFAOYSA-N
XLogP2.87
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987090
4-[4-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 65322187
N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N-ethylcyclopentanamine
CID 65325687
3-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325221
3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325186
3-[4-methoxy-2-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 65325176
3-[2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 79183515
3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 115942439
4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
3-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]prop-2-yn-1-ol
CID 65323849
3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325530
3-[2-(furan-2-ylmethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325233

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine?
The IUPAC name of N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine (CID 65325215) is N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine.
What is the SMILES notation for N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine?
The canonical SMILES for N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine is COc1ccc(C#CCN)c(CN(C)C(C)CC(C)C)c1.
What is the InChIKey of N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine?
The InChIKey is ICEOLQPEKWPFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14(2)11-15(3)20(4)13-17-12-18(21-5)9-8-16(17)7-6-10-19/h8-9,12,14-15H,10-11,13,19H2,1-5H3.
What are the key properties of N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine?
N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine has a molecular weight of 288.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine is sourced from PubChem (CID 65325215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).