(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

C13H21N3O — CID 89285568

IUPAC(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1cc(N2CC[C@H](N(C)C)C2)ccc1N
InChIInChI=1S/C13H21N3O/c1-15(2)11-6-7-16(9-11)10-4-5-12(14)13(8-10)17-3/h4-5,8,11H,6-7,9,14H2,1-3H3/t11-/m0/s1
InChIKeyDTZQHVIYPYAMKA-NSHDSACASA-N
MW235.33 g/mol
LogP1.42
Rot. Bonds3

About (3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine (PubChem CID 89285568) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
PubChem CID89285568
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1cc(N2CC[C@H](N(C)C)C2)ccc1N
InChIInChI=1S/C13H21N3O/c1-15(2)11-6-7-16(9-11)10-4-5-12(14)13(8-10)17-3/h4-5,8,11H,6-7,9,14H2,1-3H3/t11-/m0/s1
InChIKeyDTZQHVIYPYAMKA-NSHDSACASA-N
XLogP1.42
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 57416153
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;prop-1-ene
CID 145237121
1-(4-amino-3-propan-2-yloxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 77241165
1-(4-amino-3-methoxyphenyl)-4-methylpiperidin-3-ol
CID 102955530
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride
CID 142768667
2-methoxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 55231767
1-(3-amino-4-methylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164363
[2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate
CID 175110263
1-(4-amino-3-methoxyphenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81465021
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxyaniline
CID 103530677
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine (CID 89285568) is (3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine is COc1cc(N2CC[C@H](N(C)C)C2)ccc1N.
What is the InChIKey of (3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is DTZQHVIYPYAMKA-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O/c1-15(2)11-6-7-16(9-11)10-4-5-12(14)13(8-10)17-3/h4-5,8,11H,6-7,9,14H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine?
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 235.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 89285568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).