N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine

C17H28N2O — CID 95135578

IUPACN-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine
SMILESCCOc1ccc(CN(C)C[C@]2(C)CCN(C)C2)cc1
InChIInChI=1S/C17H28N2O/c1-5-20-16-8-6-15(7-9-16)12-19(4)14-17(2)10-11-18(3)13-17/h6-9H,5,10-14H2,1-4H3/t17-/m1/s1
InChIKeyXAFMMHDHPYMDFU-QGZVFWFLSA-N
MW276.42 g/mol
LogP2.86
Rot. Bonds6

About N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine

N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine (PubChem CID 95135578) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine
PubChem CID95135578
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine
SMILESCCOc1ccc(CN(C)C[C@]2(C)CCN(C)C2)cc1
InChIInChI=1S/C17H28N2O/c1-5-20-16-8-6-15(7-9-16)12-19(4)14-17(2)10-11-18(3)13-17/h6-9H,5,10-14H2,1-4H3/t17-/m1/s1
InChIKeyXAFMMHDHPYMDFU-QGZVFWFLSA-N
XLogP2.86
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl-methylamino]methyl]phenyl]-2-methylbutan-2-ol
CID 95897206
[1-[[(4-ethoxyphenyl)methyl-methylamino]methyl]cyclopropyl]methanol
CID 115243547
1-[(4-ethoxyphenyl)methyl-methylamino]propan-2-ol
CID 62335072
N-[(4-ethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257940
[4-(4-ethoxyphenyl)-1-methylpiperidin-4-yl]methanol
CID 82087200
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
ethane;N-[(4-ethoxyphenyl)methyl]-N-methylheptan-1-amine
CID 156653185
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 120775332
N-[(4-ethoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78815360
5-[[benzyl(methyl)amino]methyl]-N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-N-methyl-1,2-oxazole-3-carboxamide
CID 95226276
1-(4-ethoxyphenyl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 63822889
[3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750482

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine?
The IUPAC name of N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine (CID 95135578) is N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine?
The canonical SMILES for N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine is CCOc1ccc(CN(C)C[C@]2(C)CCN(C)C2)cc1.
What is the InChIKey of N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine?
The InChIKey is XAFMMHDHPYMDFU-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H28N2O/c1-5-20-16-8-6-15(7-9-16)12-19(4)14-17(2)10-11-18(3)13-17/h6-9H,5,10-14H2,1-4H3/t17-/m1/s1.
What are the key properties of N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine?
N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine has a molecular weight of 276.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-1-(4-ethoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 95135578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).