(3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine

C12H18N2O — CID 129493439

IUPAC(3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine
SMILESCCOc1cccc([C@H]2CNC[C@H]2N)c1
InChIInChI=1S/C12H18N2O/c1-2-15-10-5-3-4-9(6-10)11-7-14-8-12(11)13/h3-6,11-12,14H,2,7-8,13H2,1H3/t11-,12-/m1/s1
InChIKeyNBRKGCXYEGOJKJ-VXGBXAGGSA-N
MW206.29 g/mol
LogP1.10
Rot. Bonds3

About (3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine

(3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine (PubChem CID 129493439) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine
PubChem CID129493439
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine
SMILESCCOc1cccc([C@H]2CNC[C@H]2N)c1
InChIInChI=1S/C12H18N2O/c1-2-15-10-5-3-4-9(6-10)11-7-14-8-12(11)13/h3-6,11-12,14H,2,7-8,13H2,1H3/t11-,12-/m1/s1
InChIKeyNBRKGCXYEGOJKJ-VXGBXAGGSA-N
XLogP1.10
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-ethoxyphenyl)pyrrolidin-3-amine
CID 121199808
2-(3-ethoxyphenyl)cyclopropan-1-amine;hydrochloride
CID 71758190
(3R,4R)-4-(4-ethoxyphenyl)pyrrolidin-3-amine
CID 129359671
3-(3-ethoxyphenyl)-2-methylcyclobutan-1-amine
CID 81415517
(3R,4S)-4-(3-ethoxyphenyl)-1-methylpyrrolidin-3-amine
CID 99986785
3-(3-ethoxyphenyl)-2-methylcyclobutan-1-one
CID 81414960
3-(3-ethoxyphenyl)pyrrolidine
CID 62064360
3-(3-ethoxyphenyl)pyrrolidine;hydrochloride
CID 169498382
3-(3-methoxyphenyl)piperidin-4-amine
CID 82610675
2-(3-ethoxyphenyl)oxan-3-amine
CID 79365505
4-(3,5-dimethoxyphenyl)pyrrolidin-3-amine
CID 82617230
3-(3-ethoxyphenyl)-2-(2-methylpropyl)pyrrolidine
CID 62763617

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine (CID 129493439) is (3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine is CCOc1cccc([C@H]2CNC[C@H]2N)c1.
What is the InChIKey of (3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine?
The InChIKey is NBRKGCXYEGOJKJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18N2O/c1-2-15-10-5-3-4-9(6-10)11-7-14-8-12(11)13/h3-6,11-12,14H,2,7-8,13H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine?
(3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine has a molecular weight of 206.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 129493439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).