4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine

C13H29N3O — CID 54935546

IUPAC4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCOCCCN1CCCN(CCCCN)CC1
InChIInChI=1S/C13H29N3O/c1-17-13-5-10-16-9-4-8-15(11-12-16)7-3-2-6-14/h2-14H2,1H3
InChIKeyMSZIDMSPFBMISB-UHFFFAOYSA-N
MW243.39 g/mol
LogP0.77
Rot. Bonds8

About 4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine

4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 54935546) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID54935546
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCOCCCN1CCCN(CCCCN)CC1
InChIInChI=1S/C13H29N3O/c1-17-13-5-10-16-9-4-8-15(11-12-16)7-3-2-6-14/h2-14H2,1H3
InChIKeyMSZIDMSPFBMISB-UHFFFAOYSA-N
XLogP0.77
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 50.77
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 4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine (CID 54935546) is 4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine is COCCCN1CCCN(CCCCN)CC1.
What is the InChIKey of 4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is MSZIDMSPFBMISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-17-13-5-10-16-9-4-8-15(11-12-16)7-3-2-6-14/h2-14H2,1H3.
What are the key properties of 4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 243.39 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 54935546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).