(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine

C12H25N3O — CID 91910974

IUPAC(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1N
InChIInChI=1S/C12H25N3O/c1-14(2)7-10-8-15(9-12(10)13)11-3-5-16-6-4-11/h10-12H,3-9,13H2,1-2H3/t10-,12-/m1/s1
InChIKeyKYNYQBZNJCCPSU-ZYHUDNBSSA-N
MW227.35 g/mol
LogP-0.01
Rot. Bonds3

About (3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine

(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine (PubChem CID 91910974) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is (3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine
PubChem CID91910974
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1N
InChIInChI=1S/C12H25N3O/c1-14(2)7-10-8-15(9-12(10)13)11-3-5-16-6-4-11/h10-12H,3-9,13H2,1-2H3/t10-,12-/m1/s1
InChIKeyKYNYQBZNJCCPSU-ZYHUDNBSSA-N
XLogP-0.01
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine (CID 91910974) is (3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine is CN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1N.
What is the InChIKey of (3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine?
The InChIKey is KYNYQBZNJCCPSU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H25N3O/c1-14(2)7-10-8-15(9-12(10)13)11-3-5-16-6-4-11/h10-12H,3-9,13H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of (3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine?
(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine has a molecular weight of 227.35 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 91910974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).