2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid

C21H29NO3 — CID 120510242

IUPAC2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1ccc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)O
InChIInChI=1S/C21H29NO3/c1-5-6-7-18(20(23)24)22-14-17-12-13-19(25-17)15-8-10-16(11-9-15)21(2,3)4/h8-13,18,22H,5-7,14H2,1-4H3,(H,23,24)
InChIKeyOFELMQGSBLKDFQ-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.98
Rot. Bonds8

About 2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid

2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid (PubChem CID 120510242) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid
PubChem CID120510242
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1ccc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)O
InChIInChI=1S/C21H29NO3/c1-5-6-7-18(20(23)24)22-14-17-12-13-19(25-17)15-8-10-16(11-9-15)21(2,3)4/h8-13,18,22H,5-7,14H2,1-4H3,(H,23,24)
InChIKeyOFELMQGSBLKDFQ-UHFFFAOYSA-N
XLogP4.98
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid
CID 120510258
(2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid
CID 122044740
2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528016
(2S)-2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124815
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid
CID 122040874
(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
CID 120510226
1-[5-(4-tert-butylphenyl)furan-2-yl]propan-2-one
CID 55180156

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid (CID 120510242) is 2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid is CCCCC(NCc1ccc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)O.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid?
The InChIKey is OFELMQGSBLKDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-5-6-7-18(20(23)24)22-14-17-12-13-19(25-17)15-8-10-16(11-9-15)21(2,3)4/h8-13,18,22H,5-7,14H2,1-4H3,(H,23,24).
What are the key properties of 2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid?
2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid has a molecular weight of 343.47 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid is sourced from PubChem (CID 120510242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).