1-pentoxybutane-1,4-diamine

C9H22N2O — CID 141071878

IUPAC1-pentoxybutane-1,4-diamine
SMILESCCCCCOC(N)CCCN
InChIInChI=1S/C9H22N2O/c1-2-3-4-8-12-9(11)6-5-7-10/h9H,2-8,10-11H2,1H3
InChIKeyRBEQTIKWYWHNBU-UHFFFAOYSA-N
MW174.29 g/mol
LogP1.22
Rot. Bonds8

About 1-pentoxybutane-1,4-diamine

1-pentoxybutane-1,4-diamine (PubChem CID 141071878) has the molecular formula C9H22N2O and a molecular weight of 174.29 g/mol. Its IUPAC name is 1-pentoxybutane-1,4-diamine.

Molecular Properties

Compound Name1-pentoxybutane-1,4-diamine
PubChem CID141071878
Molecular FormulaC9H22N2O
Molecular Weight174.29 g/mol
Exact Mass174.17
IUPAC Name1-pentoxybutane-1,4-diamine
SMILESCCCCCOC(N)CCCN
InChIInChI=1S/C9H22N2O/c1-2-3-4-8-12-9(11)6-5-7-10/h9H,2-8,10-11H2,1H3
InChIKeyRBEQTIKWYWHNBU-UHFFFAOYSA-N
XLogP1.22
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-di(tetradecoxy)butan-1-amine
CID 87630255
4,4-dioctadecoxybutan-1-amine
CID 87498240
2-amino-2-tridecoxyethanol
CID 121414991
2-(1-aminohexoxy)ethanol
CID 87099968
1-tetradecoxypropan-1-amine;hydrobromide
CID 173193932
4,4-dibutoxybutan-1-amine
CID 173191974
1,4-diaminobutoxy-hexoxy-oxophosphanium
CID 57021253
3-amino-1-pentoxypropan-1-ol;pentan-1-amine
CID 88847262
1-[4-(3-aminopropoxy)butoxy]propan-1-amine
CID 22758954
1-pentoxyethanamine
CID 57262541
octoxymethanediamine
CID 142625053
4-tetradecoxyhexane-1,3-diamine
CID 22385509

Frequently Asked Questions

What is the IUPAC name of 1-pentoxybutane-1,4-diamine?
The IUPAC name of 1-pentoxybutane-1,4-diamine (CID 141071878) is 1-pentoxybutane-1,4-diamine.
What is the SMILES notation for 1-pentoxybutane-1,4-diamine?
The canonical SMILES for 1-pentoxybutane-1,4-diamine is CCCCCOC(N)CCCN.
What is the InChIKey of 1-pentoxybutane-1,4-diamine?
The InChIKey is RBEQTIKWYWHNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O/c1-2-3-4-8-12-9(11)6-5-7-10/h9H,2-8,10-11H2,1H3.
What are the key properties of 1-pentoxybutane-1,4-diamine?
1-pentoxybutane-1,4-diamine has a molecular weight of 174.29 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxybutane-1,4-diamine is sourced from PubChem (CID 141071878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).