4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

C18H28N2O2 — CID 124613384

IUPAC4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNC[C@@H]1CCN(C(=O)CCCOc2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H28N2O2/c1-14-6-7-17(11-15(14)2)22-10-4-5-18(21)20-9-8-16(13-20)12-19-3/h6-7,11,16,19H,4-5,8-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyMOUKWEWBIDVNNB-INIZCTEOSA-N
MW304.43 g/mol
LogP2.53
Rot. Bonds7

About 4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 124613384) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID124613384
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNC[C@@H]1CCN(C(=O)CCCOc2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H28N2O2/c1-14-6-7-17(11-15(14)2)22-10-4-5-18(21)20-9-8-16(13-20)12-19-3/h6-7,11,16,19H,4-5,8-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyMOUKWEWBIDVNNB-INIZCTEOSA-N
XLogP2.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride
CID 119625531
4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one
CID 99789418
4-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119394876
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
3-(3-bromophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539674
4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124612549
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 62372715
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538684
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 125146147
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (CID 124613384) is 4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is CNC[C@@H]1CCN(C(=O)CCCOc2ccc(C)c(C)c2)C1.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is MOUKWEWBIDVNNB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-6-7-17(11-15(14)2)22-10-4-5-18(21)20-9-8-16(13-20)12-19-3/h6-7,11,16,19H,4-5,8-10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 124613384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).