(3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone

C14H19BrN2O — CID 113416735

IUPAC(3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)c2cccc(N)c2Br)C1
InChIInChI=1S/C14H19BrN2O/c1-9(2)10-6-7-17(8-10)14(18)11-4-3-5-12(16)13(11)15/h3-5,9-10H,6-8,16H2,1-2H3
InChIKeyQDGRMFLKBWGFHV-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.15
Rot. Bonds2

About (3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone

(3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 113416735) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID113416735
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)c2cccc(N)c2Br)C1
InChIInChI=1S/C14H19BrN2O/c1-9(2)10-6-7-17(8-10)14(18)11-4-3-5-12(16)13(11)15/h3-5,9-10H,6-8,16H2,1-2H3
InChIKeyQDGRMFLKBWGFHV-UHFFFAOYSA-N
XLogP3.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.15
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-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102955000
(3-amino-4-pyridinyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 105071136
(2-amino-3-methoxyphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504954
(4-amino-2-chlorophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119821044
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 107984073
(2-amino-6-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504969
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 113360696
[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 107332950
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470
(2,4-diaminophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504947
(2-hydroxy-5-iodophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 113254113
(2-aminophenyl)-[3-(2-methylpropoxy)pyrrolidin-1-yl]methanone
CID 119946020

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone (CID 113416735) is (3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCN(C(=O)c2cccc(N)c2Br)C1.
What is the InChIKey of (3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is QDGRMFLKBWGFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-9(2)10-6-7-17(8-10)14(18)11-4-3-5-12(16)13(11)15/h3-5,9-10H,6-8,16H2,1-2H3.
What are the key properties of (3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone?
(3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 311.22 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 113416735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).