6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid

C16H17NO2 — CID 170496678

IUPAC6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
SMILESCNCCC=Cc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C16H17NO2/c1-17-9-3-2-4-12-5-6-14-11-15(16(18)19)8-7-13(14)10-12/h2,4-8,10-11,17H,3,9H2,1H3,(H,18,19)
InChIKeyGRVGDEDWWKNISC-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.16
Rot. Bonds5

About 6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid

6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid (PubChem CID 170496678) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
PubChem CID170496678
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
SMILESCNCCC=Cc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C16H17NO2/c1-17-9-3-2-4-12-5-6-14-11-15(16(18)19)8-7-13(14)10-12/h2,4-8,10-11,17H,3,9H2,1H3,(H,18,19)
InChIKeyGRVGDEDWWKNISC-UHFFFAOYSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496655
4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
CID 170496649
5-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170495822
(E)-4-(1H-indol-6-yl)-N-methylbut-3-en-1-amine
CID 18388284
2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496278
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
CID 170496577
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
4-[4-(methylamino)but-1-enyl]thiophene-2-carboxylic acid
CID 170495337
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
2-bromo-4-[4-(methylamino)but-1-enyl]phenol
CID 170496795
6-[(E)-2-fluorosulfonylethenyl]naphthalene-2-carboxylic acid
CID 175311702

Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid (CID 170496678) is 6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid is CNCCC=Cc1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid?
The InChIKey is GRVGDEDWWKNISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-17-9-3-2-4-12-5-6-14-11-15(16(18)19)8-7-13(14)10-12/h2,4-8,10-11,17H,3,9H2,1H3,(H,18,19).
What are the key properties of 6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid?
6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 170496678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).