(2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide

C16H25N3O2 — CID 39794294

IUPAC(2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide
SMILESCOc1ccc(CN[C@@H](C)C(N)=O)cc1CN1CCCC1
InChIInChI=1S/C16H25N3O2/c1-12(16(17)20)18-10-13-5-6-15(21-2)14(9-13)11-19-7-3-4-8-19/h5-6,9,12,18H,3-4,7-8,10-11H2,1-2H3,(H2,17,20)/t12-/m0/s1
InChIKeyRJMTUMCOZHOORW-LBPRGKRZSA-N
MW291.40 g/mol
LogP1.25
Rot. Bonds7

About (2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide

(2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide (PubChem CID 39794294) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide
PubChem CID39794294
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name(2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide
SMILESCOc1ccc(CN[C@@H](C)C(N)=O)cc1CN1CCCC1
InChIInChI=1S/C16H25N3O2/c1-12(16(17)20)18-10-13-5-6-15(21-2)14(9-13)11-19-7-3-4-8-19/h5-6,9,12,18H,3-4,7-8,10-11H2,1-2H3,(H2,17,20)/t12-/m0/s1
InChIKeyRJMTUMCOZHOORW-LBPRGKRZSA-N
XLogP1.25
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
CID 43723581
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62986419
2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylamino]butan-1-ol
CID 17216054
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997277
(2R)-2-amino-2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethanol
CID 66515878
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880973
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 41236259
1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623018
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide (CID 39794294) is (2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide is COc1ccc(CN[C@@H](C)C(N)=O)cc1CN1CCCC1.
What is the InChIKey of (2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide?
The InChIKey is RJMTUMCOZHOORW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12(16(17)20)18-10-13-5-6-15(21-2)14(9-13)11-19-7-3-4-8-19/h5-6,9,12,18H,3-4,7-8,10-11H2,1-2H3,(H2,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide?
(2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide has a molecular weight of 291.40 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide is sourced from PubChem (CID 39794294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).