4-(3,3-diaminopropoxy)butan-1-ol

C7H18N2O2 — CID 154140242

IUPAC4-(3,3-diaminopropoxy)butan-1-ol
SMILESNC(N)CCOCCCCO
InChIInChI=1S/C7H18N2O2/c8-7(9)3-6-11-5-2-1-4-10/h7,10H,1-6,8-9H2
InChIKeyOCKWCOBRNFRZMI-UHFFFAOYSA-N
MW162.23 g/mol
LogP-0.59
Rot. Bonds7

About 4-(3,3-diaminopropoxy)butan-1-ol

4-(3,3-diaminopropoxy)butan-1-ol (PubChem CID 154140242) has the molecular formula C7H18N2O2 and a molecular weight of 162.23 g/mol. Its IUPAC name is 4-(3,3-diaminopropoxy)butan-1-ol.

Molecular Properties

Compound Name4-(3,3-diaminopropoxy)butan-1-ol
PubChem CID154140242
Molecular FormulaC7H18N2O2
Molecular Weight162.23 g/mol
Exact Mass162.14
IUPAC Name4-(3,3-diaminopropoxy)butan-1-ol
SMILESNC(N)CCOCCCCO
InChIInChI=1S/C7H18N2O2/c8-7(9)3-6-11-5-2-1-4-10/h7,10H,1-6,8-9H2
InChIKeyOCKWCOBRNFRZMI-UHFFFAOYSA-N
XLogP-0.59
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

ethane-1,2-diol;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87472116
8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
CID 134883516
12-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecan-1-ol
CID 134883585
5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]pentan-1-ol
CID 87403032
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol
CID 178085039
8,8-diaminooctan-1-ol
CID 150598575
4-[2-(3-aminopropoxy)ethoxy]butan-1-ol
CID 58517376
2-[8-(2-hydroxyethoxy)octoxy]ethanol
CID 174919525
12-(12-hydroxydodecoxy)dodecan-1-ol;propane-1,2,3-triol
CID 86594790
3-[3-[3-[3-[3-[3-[3-[3-[3-[6-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]hexoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 59025207
2-[2-[2-[12-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]dodecoxy]ethoxy]ethoxy]ethanol
CID 71344110

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diaminopropoxy)butan-1-ol?
The IUPAC name of 4-(3,3-diaminopropoxy)butan-1-ol (CID 154140242) is 4-(3,3-diaminopropoxy)butan-1-ol.
What is the SMILES notation for 4-(3,3-diaminopropoxy)butan-1-ol?
The canonical SMILES for 4-(3,3-diaminopropoxy)butan-1-ol is NC(N)CCOCCCCO.
What is the InChIKey of 4-(3,3-diaminopropoxy)butan-1-ol?
The InChIKey is OCKWCOBRNFRZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O2/c8-7(9)3-6-11-5-2-1-4-10/h7,10H,1-6,8-9H2.
What are the key properties of 4-(3,3-diaminopropoxy)butan-1-ol?
4-(3,3-diaminopropoxy)butan-1-ol has a molecular weight of 162.23 g/mol, XLogP of -0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diaminopropoxy)butan-1-ol is sourced from PubChem (CID 154140242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).