2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide

C14H18BrN3O2 — CID 60882931

IUPAC2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide
SMILESCCCNCc1cc(Br)ccc1OCC(=O)NCC#N
InChIInChI=1S/C14H18BrN3O2/c1-2-6-17-9-11-8-12(15)3-4-13(11)20-10-14(19)18-7-5-16/h3-4,8,17H,2,6-7,9-10H2,1H3,(H,18,19)
InChIKeyDEMBKKPOCQOLOK-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.97
Rot. Bonds8

About 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide

2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide (PubChem CID 60882931) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide
PubChem CID60882931
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide
SMILESCCCNCc1cc(Br)ccc1OCC(=O)NCC#N
InChIInChI=1S/C14H18BrN3O2/c1-2-6-17-9-11-8-12(15)3-4-13(11)20-10-14(19)18-7-5-16/h3-4,8,17H,2,6-7,9-10H2,1H3,(H,18,19)
InChIKeyDEMBKKPOCQOLOK-UHFFFAOYSA-N
XLogP1.97
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027059
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
CID 60883116
N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide
CID 107687312
2-[4-methoxy-2-(propylaminomethyl)phenoxy]-N-propylacetamide
CID 43276397
2-(4-bromo-2-cyanophenoxy)-N-propylacetamide
CID 80601766
3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
CID 43277541
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide
CID 63058368
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-(cyanomethyl)-2-[2,4-dichloro-6-(propylaminomethyl)phenoxy]acetamide
CID 60888684
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053957

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide (CID 60882931) is 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide is CCCNCc1cc(Br)ccc1OCC(=O)NCC#N.
What is the InChIKey of 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is DEMBKKPOCQOLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-2-6-17-9-11-8-12(15)3-4-13(11)20-10-14(19)18-7-5-16/h3-4,8,17H,2,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide?
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 340.22 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 60882931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).