[3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate

C14H19BrN2O3 — CID 89297637

IUPAC[3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate
SMILESCNCCC(=O)Nc1c(C)cc(COC(=O)Br)cc1C
InChIInChI=1S/C14H19BrN2O3/c1-9-6-11(8-20-14(15)19)7-10(2)13(9)17-12(18)4-5-16-3/h6-7,16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyZJGAUVFSDXCWET-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.88
Rot. Bonds6

About [3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate

[3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate (PubChem CID 89297637) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate
PubChem CID89297637
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate
SMILESCNCCC(=O)Nc1c(C)cc(COC(=O)Br)cc1C
InChIInChI=1S/C14H19BrN2O3/c1-9-6-11(8-20-14(15)19)7-10(2)13(9)17-12(18)4-5-16-3/h6-7,16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyZJGAUVFSDXCWET-UHFFFAOYSA-N
XLogP2.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate
CID 89297635
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl acetate
CID 59656937
CID 89319204
CID 89319204
CID 89319261
CID 89319261
[3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
CID 59656975
3-(methylamino)-N-(2-methyl-4-pyridinyl)propanamide
CID 79240940
3-(4-propan-2-yloxyanilino)-N-(2,4,6-trimethylphenyl)propanamide
CID 109036983
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225
N-(4-methoxy-2,3,5-trimethylphenyl)-3-(methylamino)propanamide
CID 96676162
N-(4-amino-2,6-dimethylphenyl)-2-(4-methoxyphenyl)acetamide
CID 79993432
N-(2-chloro-4-methyl-3-pyridinyl)-3-(methylamino)propanamide
CID 65489682
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate?
The IUPAC name of [3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate (CID 89297637) is [3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate.
What is the SMILES notation for [3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate?
The canonical SMILES for [3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate is CNCCC(=O)Nc1c(C)cc(COC(=O)Br)cc1C.
What is the InChIKey of [3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate?
The InChIKey is ZJGAUVFSDXCWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9-6-11(8-20-14(15)19)7-10(2)13(9)17-12(18)4-5-16-3/h6-7,16H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of [3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate?
[3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate has a molecular weight of 343.22 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate is sourced from PubChem (CID 89297637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).