ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate

C19H26N2O3 — CID 176976255

IUPACethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate
SMILESCCOC(=O)C(/N=C/C1=C(N)CCc2cc(CO)ccc21)C(C)C
InChIInChI=1S/C19H26N2O3/c1-4-24-19(23)18(12(2)3)21-10-16-15-7-5-13(11-22)9-14(15)6-8-17(16)20/h5,7,9-10,12,18,22H,4,6,8,11,20H2,1-3H3/b21-10+
InChIKeySKBCBCCVHUIESU-UFFVCSGVSA-N
MW330.43 g/mol
LogP2.45
Rot. Bonds6

About ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate

ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate (PubChem CID 176976255) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate
PubChem CID176976255
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nameethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate
SMILESCCOC(=O)C(/N=C/C1=C(N)CCc2cc(CO)ccc21)C(C)C
InChIInChI=1S/C19H26N2O3/c1-4-24-19(23)18(12(2)3)21-10-16-15-7-5-13(11-22)9-14(15)6-8-17(16)20/h5,7,9-10,12,18,22H,4,6,8,11,20H2,1-3H3/b21-10+
InChIKeySKBCBCCVHUIESU-UFFVCSGVSA-N
XLogP2.45
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate (CID 176976255) is ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate is CCOC(=O)C(/N=C/C1=C(N)CCc2cc(CO)ccc21)C(C)C.
What is the InChIKey of ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate?
The InChIKey is SKBCBCCVHUIESU-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-4-24-19(23)18(12(2)3)21-10-16-15-7-5-13(11-22)9-14(15)6-8-17(16)20/h5,7,9-10,12,18,22H,4,6,8,11,20H2,1-3H3/b21-10+.
What are the key properties of ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate?
ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate has a molecular weight of 330.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-amino-6-(hydroxymethyl)-3,4-dihydronaphthalen-1-yl]methylideneamino]-3-methylbutanoate is sourced from PubChem (CID 176976255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).