4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride

C15H15Cl2NO3 — CID 17212943

IUPAC4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESC=CCNCc1ccc(-c2cc(C(=O)O)ccc2Cl)o1.Cl
InChIInChI=1S/C15H14ClNO3.ClH/c1-2-7-17-9-11-4-6-14(20-11)12-8-10(15(18)19)3-5-13(12)16;/h2-6,8,17H,1,7,9H2,(H,18,19);1H
InChIKeyXJFUDCCBQPUOLJ-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.00
Rot. Bonds6

About 4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride

4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride (PubChem CID 17212943) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is 4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
PubChem CID17212943
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Name4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESC=CCNCc1ccc(-c2cc(C(=O)O)ccc2Cl)o1.Cl
InChIInChI=1S/C15H14ClNO3.ClH/c1-2-7-17-9-11-4-6-14(20-11)12-8-10(15(18)19)3-5-13(12)16;/h2-6,8,17H,1,7,9H2,(H,18,19);1H
InChIKeyXJFUDCCBQPUOLJ-UHFFFAOYSA-N
XLogP4.00
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]prop-2-en-1-amine
CID 4723564
4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17216276
4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17212980
4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17214899
4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212895
4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17212952
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]prop-2-en-1-amine
CID 4723665
2-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17332050
N-[[5-(4-bromophenyl)furan-2-yl]methyl]prop-2-en-1-amine;hydrochloride
CID 17332235
3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid
CID 17212798
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66527400
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]pentan-1-ol
CID 17211736

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride (CID 17212943) is 4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride is C=CCNCc1ccc(-c2cc(C(=O)O)ccc2Cl)o1.Cl.
What is the InChIKey of 4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
The InChIKey is XJFUDCCBQPUOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3.ClH/c1-2-7-17-9-11-4-6-14(20-11)12-8-10(15(18)19)3-5-13(12)16;/h2-6,8,17H,1,7,9H2,(H,18,19);1H.
What are the key properties of 4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride?
4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride has a molecular weight of 328.20 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 17212943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).