N-but-3-yn-2-ylazepan-4-amine

C10H18N2 — CID 114415499

IUPACN-but-3-yn-2-ylazepan-4-amine
SMILESC#CC(C)NC1CCCNCC1
InChIInChI=1S/C10H18N2/c1-3-9(2)12-10-5-4-7-11-8-6-10/h1,9-12H,4-8H2,2H3
InChIKeySMRYHLLVDIUXLI-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.74
Rot. Bonds2

About N-but-3-yn-2-ylazepan-4-amine

N-but-3-yn-2-ylazepan-4-amine (PubChem CID 114415499) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is N-but-3-yn-2-ylazepan-4-amine.

Molecular Properties

Compound NameN-but-3-yn-2-ylazepan-4-amine
PubChem CID114415499
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC NameN-but-3-yn-2-ylazepan-4-amine
SMILESC#CC(C)NC1CCCNCC1
InChIInChI=1S/C10H18N2/c1-3-9(2)12-10-5-4-7-11-8-6-10/h1,9-12H,4-8H2,2H3
InChIKeySMRYHLLVDIUXLI-UHFFFAOYSA-N
XLogP0.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-ylazepan-4-amine?
The IUPAC name of N-but-3-yn-2-ylazepan-4-amine (CID 114415499) is N-but-3-yn-2-ylazepan-4-amine.
What is the SMILES notation for N-but-3-yn-2-ylazepan-4-amine?
The canonical SMILES for N-but-3-yn-2-ylazepan-4-amine is C#CC(C)NC1CCCNCC1.
What is the InChIKey of N-but-3-yn-2-ylazepan-4-amine?
The InChIKey is SMRYHLLVDIUXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-3-9(2)12-10-5-4-7-11-8-6-10/h1,9-12H,4-8H2,2H3.
What are the key properties of N-but-3-yn-2-ylazepan-4-amine?
N-but-3-yn-2-ylazepan-4-amine has a molecular weight of 166.27 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-ylazepan-4-amine is sourced from PubChem (CID 114415499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).