4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride

C28H33ClN2O4 — CID 158778106

IUPAC4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride
SMILESCC.CC(C)(C)OC(=O)c1ccc(N)c2ccccc12.Cl.Nc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C15H17NO2.C11H9NO2.C2H6.ClH/c1-15(2,3)18-14(17)12-8-9-13(16)11-7-5-4-6-10(11)12;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10;1-2;/h4-9H,16H2,1-3H3;1-6H,12H2,(H,13,14);1-2H3;1H
InChIKeySKJRNWXDHRXZSA-UHFFFAOYSA-N
MW497.04 g/mol
LogP6.95
Rot. Bonds2

About 4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride

4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride (PubChem CID 158778106) has the molecular formula C28H33ClN2O4 and a molecular weight of 497.04 g/mol. Its IUPAC name is 4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride.

Molecular Properties

Compound Name4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride
PubChem CID158778106
Molecular FormulaC28H33ClN2O4
Molecular Weight497.04 g/mol
Exact Mass496.21
IUPAC Name4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride
SMILESCC.CC(C)(C)OC(=O)c1ccc(N)c2ccccc12.Cl.Nc1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C15H17NO2.C11H9NO2.C2H6.ClH/c1-15(2,3)18-14(17)12-8-9-13(16)11-7-5-4-6-10(11)12;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10;1-2;/h4-9H,16H2,1-3H3;1-6H,12H2,(H,13,14);1-2H3;1H
InChIKeySKJRNWXDHRXZSA-UHFFFAOYSA-N
XLogP6.95
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 67060704
4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate
CID 174456390
naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid
CID 135741285
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
tert-butyl 2-amino-5-hydroxybenzoate
CID 61405747
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
CID 69452864
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997

Frequently Asked Questions

What is the IUPAC name of 4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride?
The IUPAC name of 4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride (CID 158778106) is 4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride.
What is the SMILES notation for 4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride?
The canonical SMILES for 4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride is CC.CC(C)(C)OC(=O)c1ccc(N)c2ccccc12.Cl.Nc1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of 4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride?
The InChIKey is SKJRNWXDHRXZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2.C11H9NO2.C2H6.ClH/c1-15(2,3)18-14(17)12-8-9-13(16)11-7-5-4-6-10(11)12;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10;1-2;/h4-9H,16H2,1-3H3;1-6H,12H2,(H,13,14);1-2H3;1H.
What are the key properties of 4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride?
4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride has a molecular weight of 497.04 g/mol, XLogP of 6.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride is sourced from PubChem (CID 158778106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).