4-(pentylamino)benzoate

C12H16NO2- — CID 53422656

IUPAC4-(pentylamino)benzoate
SMILESCCCCCNc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C12H17NO2/c1-2-3-4-9-13-11-7-5-10(6-8-11)12(14)15/h5-8,13H,2-4,9H2,1H3,(H,14,15)/p-1
InChIKeyPEIGTVJQKKVZSK-UHFFFAOYSA-M
MW206.27 g/mol
LogP1.65
Rot. Bonds6

About 4-(pentylamino)benzoate

4-(pentylamino)benzoate (PubChem CID 53422656) has the molecular formula C12H16NO2- and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-(pentylamino)benzoate.

Molecular Properties

Compound Name4-(pentylamino)benzoate
PubChem CID53422656
Molecular FormulaC12H16NO2-
Molecular Weight206.27 g/mol
Exact Mass206.12
IUPAC Name4-(pentylamino)benzoate
SMILESCCCCCNc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C12H17NO2/c1-2-3-4-9-13-11-7-5-10(6-8-11)12(14)15/h5-8,13H,2-4,9H2,1H3,(H,14,15)/p-1
InChIKeyPEIGTVJQKKVZSK-UHFFFAOYSA-M
XLogP1.65
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(hexylamino)benzamide
CID 43728484
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
N-pentyl-4-(propylamino)benzamide
CID 62185567
disodium;4-(dodecylamino)phthalate
CID 70562640
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
2-[4-(hexadecylamino)benzoyl]propanedioic acid
CID 21318755
N-cyclopropyl-4-(pentylamino)benzamide
CID 43687480
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
2-methyl-1-[4-(octylamino)phenyl]-3-phenylpropane-1,3-dione
CID 21318895
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
4-ethylsulfonyl-N-pentylaniline
CID 43453358

Frequently Asked Questions

What is the IUPAC name of 4-(pentylamino)benzoate?
The IUPAC name of 4-(pentylamino)benzoate (CID 53422656) is 4-(pentylamino)benzoate.
What is the SMILES notation for 4-(pentylamino)benzoate?
The canonical SMILES for 4-(pentylamino)benzoate is CCCCCNc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(pentylamino)benzoate?
The InChIKey is PEIGTVJQKKVZSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO2/c1-2-3-4-9-13-11-7-5-10(6-8-11)12(14)15/h5-8,13H,2-4,9H2,1H3,(H,14,15)/p-1.
What are the key properties of 4-(pentylamino)benzoate?
4-(pentylamino)benzoate has a molecular weight of 206.27 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentylamino)benzoate is sourced from PubChem (CID 53422656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).