(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine

C13H16N2O — CID 139674632

IUPAC(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine
SMILESN[C@H]1CCN(Cc2cc3ccccc3o2)C1
InChIInChI=1S/C13H16N2O/c14-11-5-6-15(8-11)9-12-7-10-3-1-2-4-13(10)16-12/h1-4,7,11H,5-6,8-9,14H2/t11-/m0/s1
InChIKeyFVHIBBUFFPWYEA-NSHDSACASA-N
MW216.28 g/mol
LogP1.97
Rot. Bonds2

About (3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine

(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine (PubChem CID 139674632) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine
PubChem CID139674632
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine
SMILESN[C@H]1CCN(Cc2cc3ccccc3o2)C1
InChIInChI=1S/C13H16N2O/c14-11-5-6-15(8-11)9-12-7-10-3-1-2-4-13(10)16-12/h1-4,7,11H,5-6,8-9,14H2/t11-/m0/s1
InChIKeyFVHIBBUFFPWYEA-NSHDSACASA-N
XLogP1.97
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241043
(3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol
CID 42196111
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
N-[[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-2-(methylamino)propanamide
CID 95230885
(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660903
5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124942882
5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244886
(4S,9aR)-8-(1-benzofuran-2-ylmethyl)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134712290
(3S)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
CID 10680771
1-(furan-2-ylmethyl)pyrrolidin-3-amine;dihydrochloride
CID 53422470
4-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914619
(4aS,7aS)-6-(1-benzofuran-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887013

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine (CID 139674632) is (3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine is N[C@H]1CCN(Cc2cc3ccccc3o2)C1.
What is the InChIKey of (3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine?
The InChIKey is FVHIBBUFFPWYEA-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O/c14-11-5-6-15(8-11)9-12-7-10-3-1-2-4-13(10)16-12/h1-4,7,11H,5-6,8-9,14H2/t11-/m0/s1.
What are the key properties of (3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine?
(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine has a molecular weight of 216.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 139674632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).