2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde

C14H20N2O2 — CID 58423243

IUPAC2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1N1CC[C@H](N(C)C)C1
InChIInChI=1S/C14H20N2O2/c1-15(2)12-7-8-16(9-12)14-11(10-17)5-4-6-13(14)18-3/h4-6,10,12H,7-9H2,1-3H3/t12-/m0/s1
InChIKeyIABXZPHEXDETOV-LBPRGKRZSA-N
MW248.33 g/mol
LogP1.65
Rot. Bonds4

About 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde

2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde (PubChem CID 58423243) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde
PubChem CID58423243
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1N1CC[C@H](N(C)C)C1
InChIInChI=1S/C14H20N2O2/c1-15(2)12-7-8-16(9-12)14-11(10-17)5-4-6-13(14)18-3/h4-6,10,12H,7-9H2,1-3H3/t12-/m0/s1
InChIKeyIABXZPHEXDETOV-LBPRGKRZSA-N
XLogP1.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde?
The IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde (CID 58423243) is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde?
The canonical SMILES for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde is COc1cccc(C=O)c1N1CC[C@H](N(C)C)C1.
What is the InChIKey of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde?
The InChIKey is IABXZPHEXDETOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-15(2)12-7-8-16(9-12)14-11(10-17)5-4-6-13(14)18-3/h4-6,10,12H,7-9H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde?
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde has a molecular weight of 248.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde is sourced from PubChem (CID 58423243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).