ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate

C16H26N2O2 — CID 70548179

IUPACethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate
SMILES[H]/N=C(/CCCCOc1cccc(CN(C)C)c1)OCC
InChIInChI=1S/C16H26N2O2/c1-4-19-16(17)10-5-6-11-20-15-9-7-8-14(12-15)13-18(2)3/h7-9,12,17H,4-6,10-11,13H2,1-3H3/b17-16-
InChIKeyRHHDGCJEVUVXSS-MSUUIHNZSA-N
MW278.40 g/mol
LogP3.31
Rot. Bonds9

About ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate

ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate (PubChem CID 70548179) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate.

Molecular Properties

Compound Nameethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate
PubChem CID70548179
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate
SMILES[H]/N=C(/CCCCOc1cccc(CN(C)C)c1)OCC
InChIInChI=1S/C16H26N2O2/c1-4-19-16(17)10-5-6-11-20-15-9-7-8-14(12-15)13-18(2)3/h7-9,12,17H,4-6,10-11,13H2,1-3H3/b17-16-
InChIKeyRHHDGCJEVUVXSS-MSUUIHNZSA-N
XLogP3.31
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(methylaminomethyl)phenoxy]butanimidate
CID 21294580
ethyl 3-phenoxypropanimidate
CID 55267889
4-(3-ethylphenoxy)butanimidamide
CID 24704166
N,N-dimethyl-1-[3-(3-methylbutoxy)phenyl]methanamine
CID 142090571
N,N-dimethyl-5-(3-propylphenoxy)pentanamide
CID 173258398
ethyl 5-chloropentanimidate
CID 13163353
2-(3-ethoxyphenyl)ethanimidamide
CID 4114058
5-(3-ethylphenoxy)-N'-hydroxypentanimidamide
CID 54965601
N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine
CID 90762189
methyl 6-[3-[2-(diethylamino)-2-oxoethyl]phenoxy]hexanoate
CID 91465715
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate?
The IUPAC name of ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate (CID 70548179) is ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate.
What is the SMILES notation for ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate?
The canonical SMILES for ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate is [H]/N=C(/CCCCOc1cccc(CN(C)C)c1)OCC.
What is the InChIKey of ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate?
The InChIKey is RHHDGCJEVUVXSS-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-19-16(17)10-5-6-11-20-15-9-7-8-14(12-15)13-18(2)3/h7-9,12,17H,4-6,10-11,13H2,1-3H3/b17-16-.
What are the key properties of ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate?
ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate has a molecular weight of 278.40 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate is sourced from PubChem (CID 70548179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).