3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine

C15H33N3O — CID 65176195

IUPAC3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCOCCCN1CCCN(C(CC)CCN)CC1
InChIInChI=1S/C15H33N3O/c1-3-15(7-8-16)18-11-5-9-17(12-13-18)10-6-14-19-4-2/h15H,3-14,16H2,1-2H3
InChIKeyIMDBVELIMRRFLP-UHFFFAOYSA-N
MW271.45 g/mol
LogP1.55
Rot. Bonds9

About 3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine

3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 65176195) has the molecular formula C15H33N3O and a molecular weight of 271.45 g/mol. Its IUPAC name is 3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID65176195
Molecular FormulaC15H33N3O
Molecular Weight271.45 g/mol
Exact Mass271.26
IUPAC Name3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCOCCCN1CCCN(C(CC)CCN)CC1
InChIInChI=1S/C15H33N3O/c1-3-15(7-8-16)18-11-5-9-17(12-13-18)10-6-14-19-4-2/h15H,3-14,16H2,1-2H3
InChIKeyIMDBVELIMRRFLP-UHFFFAOYSA-N
XLogP1.55
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine (CID 65176195) is 3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine is CCOCCCN1CCCN(C(CC)CCN)CC1.
What is the InChIKey of 3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is IMDBVELIMRRFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O/c1-3-15(7-8-16)18-11-5-9-17(12-13-18)10-6-14-19-4-2/h15H,3-14,16H2,1-2H3.
What are the key properties of 3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine?
3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 271.45 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 65176195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).