methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate

C14H18N4O2 — CID 66191017

IUPACmethyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(NCCN=[N+]=[N-])CCCc2ccccc21
InChIInChI=1S/C14H18N4O2/c1-20-13(19)14(16-9-10-17-18-15)8-4-6-11-5-2-3-7-12(11)14/h2-3,5,7,16H,4,6,8-10H2,1H3
InChIKeyPSMBPOAIHXLDKI-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.29
Rot. Bonds5

About methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate

methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 66191017) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID66191017
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(NCCN=[N+]=[N-])CCCc2ccccc21
InChIInChI=1S/C14H18N4O2/c1-20-13(19)14(16-9-10-17-18-15)8-4-6-11-5-2-3-7-12(11)14/h2-3,5,7,16H,4,6,8-10H2,1H3
InChIKeyPSMBPOAIHXLDKI-UHFFFAOYSA-N
XLogP2.29
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate
CID 66189713
methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 54895148
methyl 1-(cyclopropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 60797313
methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate
CID 107149902
methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
CID 54892661
methyl 1-(cyclohexylamino)-2,3-dihydroindene-1-carboxylate
CID 60998070
1-(2-azidoethylamino)-4,4-dimethyl-2,3-dihydronaphthalene-1-carboxamide
CID 66188671
methyl 1'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate
CID 122463415
1-[2-(diethylamino)ethylamino]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 60993938
methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate
CID 175033611
ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
CID 61002653
methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate
CID 66191414

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 66191017) is methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate is COC(=O)C1(NCCN=[N+]=[N-])CCCc2ccccc21.
What is the InChIKey of methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is PSMBPOAIHXLDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-20-13(19)14(16-9-10-17-18-15)8-4-6-11-5-2-3-7-12(11)14/h2-3,5,7,16H,4,6,8-10H2,1H3.
What are the key properties of methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate?
methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 66191017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).