methyl 2-amino-3,5-dipentylbenzoate

C18H29NO2 — CID 121271591

IUPACmethyl 2-amino-3,5-dipentylbenzoate
SMILESCCCCCc1cc(CCCCC)c(N)c(C(=O)OC)c1
InChIInChI=1S/C18H29NO2/c1-4-6-8-10-14-12-15(11-9-7-5-2)17(19)16(13-14)18(20)21-3/h12-13H,4-11,19H2,1-3H3
InChIKeyMNMDQOXBKNSROF-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.52
Rot. Bonds9

About methyl 2-amino-3,5-dipentylbenzoate

methyl 2-amino-3,5-dipentylbenzoate (PubChem CID 121271591) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is methyl 2-amino-3,5-dipentylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3,5-dipentylbenzoate
PubChem CID121271591
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namemethyl 2-amino-3,5-dipentylbenzoate
SMILESCCCCCc1cc(CCCCC)c(N)c(C(=O)OC)c1
InChIInChI=1S/C18H29NO2/c1-4-6-8-10-14-12-15(11-9-7-5-2)17(19)16(13-14)18(20)21-3/h12-13H,4-11,19H2,1-3H3
InChIKeyMNMDQOXBKNSROF-UHFFFAOYSA-N
XLogP4.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
methyl 2-chloro-4-pentylbenzoate
CID 154455158
2-fluoro-3,5-dipentylbenzoic acid
CID 130263525
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
2-hydroxy-3,5-dioctylbenzoic acid;zinc
CID 170425717
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3,5-dipentylbenzoate?
The IUPAC name of methyl 2-amino-3,5-dipentylbenzoate (CID 121271591) is methyl 2-amino-3,5-dipentylbenzoate.
What is the SMILES notation for methyl 2-amino-3,5-dipentylbenzoate?
The canonical SMILES for methyl 2-amino-3,5-dipentylbenzoate is CCCCCc1cc(CCCCC)c(N)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-amino-3,5-dipentylbenzoate?
The InChIKey is MNMDQOXBKNSROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-6-8-10-14-12-15(11-9-7-5-2)17(19)16(13-14)18(20)21-3/h12-13H,4-11,19H2,1-3H3.
What are the key properties of methyl 2-amino-3,5-dipentylbenzoate?
methyl 2-amino-3,5-dipentylbenzoate has a molecular weight of 291.44 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3,5-dipentylbenzoate is sourced from PubChem (CID 121271591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).