tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate

C13H29N3O3 — CID 107241392

IUPACtert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate
SMILESCOCC(CCCN)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H29N3O3/c1-13(2,3)19-12(17)16-9-8-15-11(10-18-4)6-5-7-14/h11,15H,5-10,14H2,1-4H3,(H,16,17)
InChIKeyDGUHIVFOSJLQHB-UHFFFAOYSA-N
MW275.39 g/mol
LogP0.85
Rot. Bonds9

About tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate (PubChem CID 107241392) has the molecular formula C13H29N3O3 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate
PubChem CID107241392
Molecular FormulaC13H29N3O3
Molecular Weight275.39 g/mol
Exact Mass275.22
IUPAC Nametert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate
SMILESCOCC(CCCN)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H29N3O3/c1-13(2,3)19-12(17)16-9-8-15-11(10-18-4)6-5-7-14/h11,15H,5-10,14H2,1-4H3,(H,16,17)
InChIKeyDGUHIVFOSJLQHB-UHFFFAOYSA-N
XLogP0.85
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(5-amino-1-methoxypentan-2-yl)amino]-2,2-difluoropropyl]carbamate
CID 107257458
tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate
CID 106234166
tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]-N-methylcarbamate
CID 107245084
tert-butyl N-[4-[(2-hydroxy-2-methylpropyl)amino]-5-methoxypentyl]carbamate
CID 103390147
tert-butyl N-[5-methoxy-4-(2-methylpropylamino)pentyl]carbamate
CID 103386975
tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate
CID 106220539
tert-butyl N-[4-(2-butoxyethylamino)-5-methoxypentyl]carbamate
CID 103389448
tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate
CID 103387651
tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]-N-ethylcarbamate
CID 107245385
tert-butyl N-[5-methoxy-4-[[(E)-pent-3-enyl]amino]pentyl]carbamate
CID 103390947
tert-butyl N-[5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)pentyl]carbamate
CID 106289739
tert-butyl N-[4-(2,3-dimethylbutylamino)-5-methoxypentyl]carbamate
CID 103390094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate (CID 107241392) is tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate is COCC(CCCN)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate?
The InChIKey is DGUHIVFOSJLQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O3/c1-13(2,3)19-12(17)16-9-8-15-11(10-18-4)6-5-7-14/h11,15H,5-10,14H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate has a molecular weight of 275.39 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 107241392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).