(2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone

C13H17BrN2O2 — CID 69072889

IUPAC(2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone
SMILESCC1COCC(C)N1C(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H17BrN2O2/c1-8-6-18-7-9(2)16(8)13(17)11-4-3-10(14)5-12(11)15/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyPNTRGJVDLKSGBN-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.28
Rot. Bonds1

About (2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone

(2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone (PubChem CID 69072889) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone
PubChem CID69072889
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone
SMILESCC1COCC(C)N1C(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H17BrN2O2/c1-8-6-18-7-9(2)16(8)13(17)11-4-3-10(14)5-12(11)15/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyPNTRGJVDLKSGBN-UHFFFAOYSA-N
XLogP2.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-methylphenyl)-[(3R,5S)-3,5-dimethylmorpholin-4-yl]methanone
CID 124505949
(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79722595
4-(2-amino-4-bromobenzoyl)-N-methylmorpholine-3-carboxamide
CID 83098009
(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
(2-amino-4-chlorophenyl)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 28690156
(2-amino-4-chlorophenyl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 28690158
(2-amino-4-bromophenyl)-cyclopentylmethanone
CID 116591688
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642
4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]benzoic acid
CID 118918329
1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 79723645
[5-(aminomethyl)furan-2-yl]-(3,5-dimethylmorpholin-4-yl)methanone
CID 126777161

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone (CID 69072889) is (2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone is CC1COCC(C)N1C(=O)c1ccc(Br)cc1N.
What is the InChIKey of (2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone?
The InChIKey is PNTRGJVDLKSGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8-6-18-7-9(2)16(8)13(17)11-4-3-10(14)5-12(11)15/h3-5,8-9H,6-7,15H2,1-2H3.
What are the key properties of (2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone?
(2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone has a molecular weight of 313.19 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromophenyl)-(3,5-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 69072889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).