tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate

C15H31N3O2 — CID 103859795

IUPACtert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate
SMILESCN1CCCC(NCCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2/c1-15(2,3)20-14(19)17-10-6-9-16-13-7-5-11-18(4)12-8-13/h13,16H,5-12H2,1-4H3,(H,17,19)
InChIKeyIULWDJCGGNQYNK-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate

tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate (PubChem CID 103859795) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate
PubChem CID103859795
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Nametert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate
SMILESCN1CCCC(NCCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2/c1-15(2,3)20-14(19)17-10-6-9-16-13-7-5-11-18(4)12-8-13/h13,16H,5-12H2,1-4H3,(H,17,19)
InChIKeyIULWDJCGGNQYNK-UHFFFAOYSA-N
XLogP1.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate (CID 103859795) is tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate is CN1CCCC(NCCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate?
The InChIKey is IULWDJCGGNQYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-15(2,3)20-14(19)17-10-6-9-16-13-7-5-11-18(4)12-8-13/h13,16H,5-12H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate has a molecular weight of 285.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 103859795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).