[3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium

C21H22NO3+ — CID 163901828

IUPAC[3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium
SMILESCC(C)c1ccc(NCc2ccc3cc([OH2+])c(C(=O)O)cc3c2)cc1
InChIInChI=1S/C21H21NO3/c1-13(2)15-5-7-18(8-6-15)22-12-14-3-4-16-11-20(23)19(21(24)25)10-17(16)9-14/h3-11,13,22-23H,12H2,1-2H3,(H,24,25)/p+1
InChIKeyQKMXBEZLGNNTIJ-UHFFFAOYSA-O
MW336.41 g/mol
LogP4.71
Rot. Bonds5

About [3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium

[3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium (PubChem CID 163901828) has the molecular formula C21H22NO3+ and a molecular weight of 336.41 g/mol. Its IUPAC name is [3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium.

Molecular Properties

Compound Name[3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium
PubChem CID163901828
Molecular FormulaC21H22NO3+
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name[3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium
SMILESCC(C)c1ccc(NCc2ccc3cc([OH2+])c(C(=O)O)cc3c2)cc1
InChIInChI=1S/C21H21NO3/c1-13(2)15-5-7-18(8-6-15)22-12-14-3-4-16-11-20(23)19(21(24)25)10-17(16)9-14/h3-11,13,22-23H,12H2,1-2H3,(H,24,25)/p+1
InChIKeyQKMXBEZLGNNTIJ-UHFFFAOYSA-O
XLogP4.71
TPSA72.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-[(4-propan-2-ylphenyl)methylamino]phenyl]ethanone
CID 104612656
N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methylamino]phenyl]acetamide
CID 46045366
7-[(3-chloro-5-hydroxyanilino)methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 142938430
2-[4-(naphthalen-2-ylmethylamino)phenyl]acetamide
CID 174611975
2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
CID 103234443
N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
CID 29276780
2-[4-[(4-methylanilino)methyl]phenyl]propanoic acid
CID 103234862
N-[4-[(4-propan-2-ylanilino)methyl]phenyl]propane-2-sulfonamide
CID 70939276
2-[4-[(4-fluoroanilino)methyl]phenyl]propanoic acid
CID 103234523
7-[[(4-chlorophenyl)methylamino]methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 57489760
2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553513
ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
CID 10336571

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium?
The IUPAC name of [3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium (CID 163901828) is [3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium.
What is the SMILES notation for [3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium?
The canonical SMILES for [3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium is CC(C)c1ccc(NCc2ccc3cc([OH2+])c(C(=O)O)cc3c2)cc1.
What is the InChIKey of [3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium?
The InChIKey is QKMXBEZLGNNTIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21NO3/c1-13(2)15-5-7-18(8-6-15)22-12-14-3-4-16-11-20(23)19(21(24)25)10-17(16)9-14/h3-11,13,22-23H,12H2,1-2H3,(H,24,25)/p+1.
What are the key properties of [3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium?
[3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium has a molecular weight of 336.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-6-[(4-propan-2-ylanilino)methyl]naphthalen-2-yl]oxidanium is sourced from PubChem (CID 163901828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).