2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide

C15H21N3O2 — CID 60927001

IUPAC2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C15H21N3O2/c1-11(2)14(17)15(19)18-12-6-5-7-13(10-12)20-9-4-3-8-16/h5-7,10-11,14H,3-4,9,17H2,1-2H3,(H,18,19)
InChIKeyYDCRCFPVLIDEEI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.29
Rot. Bonds7

About 2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide

2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide (PubChem CID 60927001) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
PubChem CID60927001
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C15H21N3O2/c1-11(2)14(17)15(19)18-12-6-5-7-13(10-12)20-9-4-3-8-16/h5-7,10-11,14H,3-4,9,17H2,1-2H3,(H,18,19)
InChIKeyYDCRCFPVLIDEEI-UHFFFAOYSA-N
XLogP2.29
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.29
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

2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
CID 43708782
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
2-amino-N-[3-(3-cyanopropoxy)phenyl]hexanamide
CID 60927656
2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284740
(2S)-2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284742
2-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-methylbutanamide;hydrochloride
CID 119277909
(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide
CID 39350922
N-[3-(3-cyanopropoxy)phenyl]-2-(4-phenylphenoxy)propanamide
CID 60531952
N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
CID 60927655
2-amino-N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]acetamide
CID 60928110
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
(2R)-2-amino-N-(3-butan-2-yloxyphenyl)-3-methylbutanamide
CID 79013272

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide (CID 60927001) is 2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide is CC(C)C(N)C(=O)Nc1cccc(OCCCC#N)c1.
What is the InChIKey of 2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide?
The InChIKey is YDCRCFPVLIDEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(2)14(17)15(19)18-12-6-5-7-13(10-12)20-9-4-3-8-16/h5-7,10-11,14H,3-4,9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide?
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide has a molecular weight of 275.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide is sourced from PubChem (CID 60927001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).