tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate

C19H34N2O2 — CID 106220705

IUPACtert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate
SMILESC#CCCCNC(C)CC1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O2/c1-6-7-10-13-20-16(2)15-17-12-9-8-11-14-21(17)18(22)23-19(3,4)5/h1,16-17,20H,7-15H2,2-5H3
InChIKeyBQXHWZLYPQRAFJ-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate

tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate (PubChem CID 106220705) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate
PubChem CID106220705
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Nametert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate
SMILESC#CCCCNC(C)CC1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O2/c1-6-7-10-13-20-16(2)15-17-12-9-8-11-14-21(17)18(22)23-19(3,4)5/h1,16-17,20H,7-15H2,2-5H3
InChIKeyBQXHWZLYPQRAFJ-UHFFFAOYSA-N
XLogP3.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 2-[2-(2-aminoethylamino)propyl]pyrrolidine-1-carboxylate
CID 79540794
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-(2,2,2-trifluoroethylamino)propyl]piperidine-1-carboxylate
CID 103723920
tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate
CID 114415063
tert-butyl 2-[2-(3-methylbutan-2-ylamino)propyl]piperidine-1-carboxylate
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tert-butyl 2-[2-[(1-hydroxycyclohexyl)methylamino]propyl]pyrrolidine-1-carboxylate
CID 113248612
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate (CID 106220705) is tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate is C#CCCCNC(C)CC1CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate?
The InChIKey is BQXHWZLYPQRAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-6-7-10-13-20-16(2)15-17-12-9-8-11-14-21(17)18(22)23-19(3,4)5/h1,16-17,20H,7-15H2,2-5H3.
What are the key properties of tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate?
tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate has a molecular weight of 322.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate is sourced from PubChem (CID 106220705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).