4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one

C16H21BrN2O2 — CID 79646049

IUPAC4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one
SMILESCN(Cc1cc(=O)oc2cc(Br)ccc12)CC(C)(C)CN
InChIInChI=1S/C16H21BrN2O2/c1-16(2,9-18)10-19(3)8-11-6-15(20)21-14-7-12(17)4-5-13(11)14/h4-7H,8-10,18H2,1-3H3
InChIKeyLIPLFRAMPZABGE-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.97
Rot. Bonds5

About 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one

4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one (PubChem CID 79646049) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one.

Molecular Properties

Compound Name4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one
PubChem CID79646049
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one
SMILESCN(Cc1cc(=O)oc2cc(Br)ccc12)CC(C)(C)CN
InChIInChI=1S/C16H21BrN2O2/c1-16(2,9-18)10-19(3)8-11-6-15(20)21-14-7-12(17)4-5-13(11)14/h4-7H,8-10,18H2,1-3H3
InChIKeyLIPLFRAMPZABGE-UHFFFAOYSA-N
XLogP2.97
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
CID 79390669
4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one
CID 66186453
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
7-bromo-4-pentylchromen-2-one
CID 87859021
7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
CID 60692198
N'-(1-benzofuran-3-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
CID 80702542
4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 115319311
4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one
CID 66219537
2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid
CID 79790711
N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
CID 115204975
N'-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928952

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one?
The IUPAC name of 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one (CID 79646049) is 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one.
What is the SMILES notation for 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one?
The canonical SMILES for 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one is CN(Cc1cc(=O)oc2cc(Br)ccc12)CC(C)(C)CN.
What is the InChIKey of 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one?
The InChIKey is LIPLFRAMPZABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-16(2,9-18)10-19(3)8-11-6-15(20)21-14-7-12(17)4-5-13(11)14/h4-7H,8-10,18H2,1-3H3.
What are the key properties of 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one?
4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one has a molecular weight of 353.26 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one is sourced from PubChem (CID 79646049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).