tert-butyl 2-(benzylamino)decanoate

C21H35NO2 — CID 162010682

IUPACtert-butyl 2-(benzylamino)decanoate
SMILESCCCCCCCCC(NCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO2/c1-5-6-7-8-9-13-16-19(20(23)24-21(2,3)4)22-17-18-14-11-10-12-15-18/h10-12,14-15,19,22H,5-9,13,16-17H2,1-4H3
InChIKeyYTKUVQAHNUQRCW-UHFFFAOYSA-N
MW333.52 g/mol
LogP5.24
Rot. Bonds11

About tert-butyl 2-(benzylamino)decanoate

tert-butyl 2-(benzylamino)decanoate (PubChem CID 162010682) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is tert-butyl 2-(benzylamino)decanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzylamino)decanoate
PubChem CID162010682
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Nametert-butyl 2-(benzylamino)decanoate
SMILESCCCCCCCCC(NCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO2/c1-5-6-7-8-9-13-16-19(20(23)24-21(2,3)4)22-17-18-14-11-10-12-15-18/h10-12,14-15,19,22H,5-9,13,16-17H2,1-4H3
InChIKeyYTKUVQAHNUQRCW-UHFFFAOYSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.24
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

2-(benzylamino)nonanoic acid
CID 54889620
tert-butyl 2-[(3-carbamoylphenyl)methylamino]hexanoate
CID 75478270
tert-butyl 2-(decylamino)decanoate
CID 151255865
4-(benzylamino)-2-hydroxy-2-methyloctan-3-one
CID 14791550
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-6-amino-2-(benzylamino)-N-decylhexanamide
CID 134231394
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
CID 102730645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzylamino)decanoate?
The IUPAC name of tert-butyl 2-(benzylamino)decanoate (CID 162010682) is tert-butyl 2-(benzylamino)decanoate.
What is the SMILES notation for tert-butyl 2-(benzylamino)decanoate?
The canonical SMILES for tert-butyl 2-(benzylamino)decanoate is CCCCCCCCC(NCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(benzylamino)decanoate?
The InChIKey is YTKUVQAHNUQRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-5-6-7-8-9-13-16-19(20(23)24-21(2,3)4)22-17-18-14-11-10-12-15-18/h10-12,14-15,19,22H,5-9,13,16-17H2,1-4H3.
What are the key properties of tert-butyl 2-(benzylamino)decanoate?
tert-butyl 2-(benzylamino)decanoate has a molecular weight of 333.52 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzylamino)decanoate is sourced from PubChem (CID 162010682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).