4-[(pentan-3-ylamino)methyl]benzoic acid

C13H19NO2 — CID 62216407

IUPAC4-[(pentan-3-ylamino)methyl]benzoic acid
SMILESCCC(CC)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-3-12(4-2)14-9-10-5-7-11(8-6-10)13(15)16/h5-8,12,14H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyBPKONKNZZQWLHI-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.66
Rot. Bonds6

About 4-[(pentan-3-ylamino)methyl]benzoic acid

4-[(pentan-3-ylamino)methyl]benzoic acid (PubChem CID 62216407) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[(pentan-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(pentan-3-ylamino)methyl]benzoic acid
PubChem CID62216407
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[(pentan-3-ylamino)methyl]benzoic acid
SMILESCCC(CC)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-3-12(4-2)14-9-10-5-7-11(8-6-10)13(15)16/h5-8,12,14H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyBPKONKNZZQWLHI-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(pent-1-yn-3-ylamino)methyl]benzoic acid
CID 106225116
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 106344350
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 122036106
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[[1-hydroxy-3-(2-methylphenyl)propan-2-yl]amino]methyl]benzoic acid
CID 122033305
4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid
CID 125447770
2-[4-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid
CID 103267723
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698

Frequently Asked Questions

What is the IUPAC name of 4-[(pentan-3-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(pentan-3-ylamino)methyl]benzoic acid (CID 62216407) is 4-[(pentan-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(pentan-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(pentan-3-ylamino)methyl]benzoic acid is CCC(CC)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(pentan-3-ylamino)methyl]benzoic acid?
The InChIKey is BPKONKNZZQWLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-12(4-2)14-9-10-5-7-11(8-6-10)13(15)16/h5-8,12,14H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(pentan-3-ylamino)methyl]benzoic acid?
4-[(pentan-3-ylamino)methyl]benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pentan-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 62216407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).