(3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine

C13H20N2O — CID 94339773

IUPAC(3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
SMILESCCOc1ccc(CN2CC[C@H](N)C2)cc1
InChIInChI=1S/C13H20N2O/c1-2-16-13-5-3-11(4-6-13)9-15-8-7-12(14)10-15/h3-6,12H,2,7-10,14H2,1H3/t12-/m0/s1
InChIKeyPAQPPUVZDFFFRI-LBPRGKRZSA-N
MW220.32 g/mol
LogP1.62
Rot. Bonds4

About (3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine

(3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine (PubChem CID 94339773) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
PubChem CID94339773
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
SMILESCCOc1ccc(CN2CC[C@H](N)C2)cc1
InChIInChI=1S/C13H20N2O/c1-2-16-13-5-3-11(4-6-13)9-15-8-7-12(14)10-15/h3-6,12H,2,7-10,14H2,1H3/t12-/m0/s1
InChIKeyPAQPPUVZDFFFRI-LBPRGKRZSA-N
XLogP1.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 68965269
(3R)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120833880
(3R)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905330
(3S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933726
1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 59681853
(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
CID 120836290
1-[[4-(diethylamino)phenyl]methyl]pyrrolidin-3-amine
CID 102550610
(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-amine
CID 53256327
1-[(4-ethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120782053
1-(4-ethoxyphenyl)pyrrolidin-3-amine
CID 43314939
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-amine
CID 94339766
1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53422149

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine (CID 94339773) is (3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine is CCOc1ccc(CN2CC[C@H](N)C2)cc1.
What is the InChIKey of (3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is PAQPPUVZDFFFRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O/c1-2-16-13-5-3-11(4-6-13)9-15-8-7-12(14)10-15/h3-6,12H,2,7-10,14H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine?
(3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 220.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 94339773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).