(3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone

C15H21ClN2O — CID 112576059

IUPAC(3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cccc(N)c2Cl)C1
InChIInChI=1S/C15H21ClN2O/c1-3-15(4-2)8-9-18(10-15)14(19)11-6-5-7-12(17)13(11)16/h5-7H,3-4,8-10,17H2,1-2H3
InChIKeyPLNXQHWNZXXULT-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.57
Rot. Bonds3

About (3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone

(3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone (PubChem CID 112576059) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is (3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
PubChem CID112576059
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name(3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cccc(N)c2Cl)C1
InChIInChI=1S/C15H21ClN2O/c1-3-15(4-2)8-9-18(10-15)14(19)11-6-5-7-12(17)13(11)16/h5-7H,3-4,8-10,17H2,1-2H3
InChIKeyPLNXQHWNZXXULT-UHFFFAOYSA-N
XLogP3.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 115930537
(3-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 112576079
(3-amino-2-chlorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210554
(2-amino-6-ethoxyphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81395801
(3,3-diethylpyrrolidin-1-yl)-(2,6-dihydroxyphenyl)methanone
CID 103890618
(3-amino-2-chlorophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 115930393
(2-bromo-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 103756009
(4-amino-6-methyl-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81245179
(6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 103543276
(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 107872942
4-(3-amino-2-chlorobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 115930358
(5-amino-1-methylpyrazol-4-yl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 113288623

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone (CID 112576059) is (3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone is CCC1(CC)CCN(C(=O)c2cccc(N)c2Cl)C1.
What is the InChIKey of (3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The InChIKey is PLNXQHWNZXXULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-3-15(4-2)8-9-18(10-15)14(19)11-6-5-7-12(17)13(11)16/h5-7H,3-4,8-10,17H2,1-2H3.
What are the key properties of (3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
(3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone has a molecular weight of 280.80 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 112576059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).