(3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine

C16H22N2O — CID 124680311

IUPAC(3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine
SMILESCc1c(CN(C)[C@H]2CCN(C)C2)oc2ccccc12
InChIInChI=1S/C16H22N2O/c1-12-14-6-4-5-7-15(14)19-16(12)11-18(3)13-8-9-17(2)10-13/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1
InChIKeyORFRXHQPLGSOSZ-ZDUSSCGKSA-N
MW258.37 g/mol
LogP2.88
Rot. Bonds3

About (3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine

(3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine (PubChem CID 124680311) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine
PubChem CID124680311
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine
SMILESCc1c(CN(C)[C@H]2CCN(C)C2)oc2ccccc12
InChIInChI=1S/C16H22N2O/c1-12-14-6-4-5-7-15(14)19-16(12)11-18(3)13-8-9-17(2)10-13/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1
InChIKeyORFRXHQPLGSOSZ-ZDUSSCGKSA-N
XLogP2.88
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine (CID 124680311) is (3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine is Cc1c(CN(C)[C@H]2CCN(C)C2)oc2ccccc12.
What is the InChIKey of (3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine?
The InChIKey is ORFRXHQPLGSOSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-14-6-4-5-7-15(14)19-16(12)11-18(3)13-8-9-17(2)10-13/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine?
(3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine has a molecular weight of 258.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,1-dimethyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 124680311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).