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

C14H31N3O — CID 54935596

IUPAC3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(CCCOC)CC1
InChIInChI=1S/C14H31N3O/c1-3-14(6-7-15)17-10-4-8-16(11-12-17)9-5-13-18-2/h14H,3-13,15H2,1-2H3
InChIKeySKQLEZZQVVSWLE-UHFFFAOYSA-N
MW257.42 g/mol
LogP1.16
Rot. Bonds8

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

3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 54935596) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID54935596
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(CCCOC)CC1
InChIInChI=1S/C14H31N3O/c1-3-14(6-7-15)17-10-4-8-16(11-12-17)9-5-13-18-2/h14H,3-13,15H2,1-2H3
InChIKeySKQLEZZQVVSWLE-UHFFFAOYSA-N
XLogP1.16
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 51.16
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-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine (CID 54935596) is 3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine is CCC(CCN)N1CCCN(CCCOC)CC1.
What is the InChIKey of 3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is SKQLEZZQVVSWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-3-14(6-7-15)17-10-4-8-16(11-12-17)9-5-13-18-2/h14H,3-13,15H2,1-2H3.
What are the key properties of 3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine?
3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 257.42 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 54935596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).