1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine

C16H26ClN3O — CID 104816411

IUPAC1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCOc1cccc(Cl)c1C(CN)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C16H26ClN3O/c1-11-9-20(10-14(11)19(2)3)13(8-18)16-12(17)6-5-7-15(16)21-4/h5-7,11,13-14H,8-10,18H2,1-4H3
InChIKeyNFXJHBQARUIIQI-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.23
Rot. Bonds5

About 1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine

1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 104816411) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID104816411
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCOc1cccc(Cl)c1C(CN)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C16H26ClN3O/c1-11-9-20(10-14(11)19(2)3)13(8-18)16-12(17)6-5-7-15(16)21-4/h5-7,11,13-14H,8-10,18H2,1-4H3
InChIKeyNFXJHBQARUIIQI-UHFFFAOYSA-N
XLogP2.23
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-amino-1-(2-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81460436
2-(2-chloro-6-methoxyphenyl)-2-(2,6-dimethylthiomorpholin-4-yl)ethanamine
CID 104816353
2-(2-chloro-6-methoxyphenyl)-2-(2,2,6-trimethylmorpholin-4-yl)ethanamine
CID 104816304
2-(2-chloro-6-methoxyphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanamine
CID 104816358
1-[2-amino-1-(3,4-dichlorophenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464318
2-(2-chloro-6-methoxyphenyl)-2-(3-propylpyrrolidin-1-yl)ethanamine
CID 104816433
1-[2-amino-1-(3,5-dichlorophenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81465043
1-[2-amino-1-(4-ethoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81450937
1-[2-amino-1-(3,5-dimethylphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81463926
1-(2-chloro-6-methoxyphenyl)-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine
CID 104816241
(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanamine
CID 30122272
2-(2,6-dichlorophenyl)-2-(3-methoxypiperidin-1-yl)ethanamine
CID 102965160

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine (CID 104816411) is 1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine is COc1cccc(Cl)c1C(CN)N1CC(C)C(N(C)C)C1.
What is the InChIKey of 1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is NFXJHBQARUIIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-11-9-20(10-14(11)19(2)3)13(8-18)16-12(17)6-5-7-15(16)21-4/h5-7,11,13-14H,8-10,18H2,1-4H3.
What are the key properties of 1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine?
1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 311.86 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(2-chloro-6-methoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 104816411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).