4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide

C16H21N3O2 — CID 112731938

IUPAC4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide
SMILESN#CCOc1ccccc1CNCCCC(=O)NC1CC1
InChIInChI=1S/C16H21N3O2/c17-9-11-21-15-5-2-1-4-13(15)12-18-10-3-6-16(20)19-14-7-8-14/h1-2,4-5,14,18H,3,6-8,10-12H2,(H,19,20)
InChIKeyRFAHKFFNZMAEFJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.74
Rot. Bonds9

About 4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide

4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide (PubChem CID 112731938) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide
PubChem CID112731938
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide
SMILESN#CCOc1ccccc1CNCCCC(=O)NC1CC1
InChIInChI=1S/C16H21N3O2/c17-9-11-21-15-5-2-1-4-13(15)12-18-10-3-6-16(20)19-14-7-8-14/h1-2,4-5,14,18H,3,6-8,10-12H2,(H,19,20)
InChIKeyRFAHKFFNZMAEFJ-UHFFFAOYSA-N
XLogP1.74
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide
CID 119111453
N-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butanamide
CID 112731367
2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate
CID 83211795
N-cyclopropyl-3-[[2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 78977855
2-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenoxy]acetonitrile
CID 43220626
3-[[3-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 79386301
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111576967
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
N-cyclopropyl-4-[2-(2-methoxyphenoxy)ethylamino]butanamide
CID 79379590
2-[[2-(cyanomethoxy)phenyl]methylamino]-N-propylacetamide
CID 43221379
2-[2-[[(3-methylcyclopentyl)methylamino]methyl]phenoxy]acetonitrile
CID 107411817

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide?
The IUPAC name of 4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide (CID 112731938) is 4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide.
What is the SMILES notation for 4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide?
The canonical SMILES for 4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide is N#CCOc1ccccc1CNCCCC(=O)NC1CC1.
What is the InChIKey of 4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide?
The InChIKey is RFAHKFFNZMAEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-9-11-21-15-5-2-1-4-13(15)12-18-10-3-6-16(20)19-14-7-8-14/h1-2,4-5,14,18H,3,6-8,10-12H2,(H,19,20).
What are the key properties of 4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide?
4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide has a molecular weight of 287.36 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide is sourced from PubChem (CID 112731938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).