1-aminobutan-2-ol;propane-1,3-diamine

C7H21N3O — CID 159214940

IUPAC1-aminobutan-2-ol;propane-1,3-diamine
SMILESCCC(O)CN.NCCCN
InChIInChI=1S/C4H11NO.C3H10N2/c1-2-4(6)3-5;4-2-1-3-5/h4,6H,2-3,5H2,1H3;1-5H2
InChIKeyKQYIBRKVXGQNCK-UHFFFAOYSA-N
MW163.26 g/mol
LogP-0.99
Rot. Bonds4

About 1-aminobutan-2-ol;propane-1,3-diamine

1-aminobutan-2-ol;propane-1,3-diamine (PubChem CID 159214940) has the molecular formula C7H21N3O and a molecular weight of 163.26 g/mol. Its IUPAC name is 1-aminobutan-2-ol;propane-1,3-diamine.

Molecular Properties

Compound Name1-aminobutan-2-ol;propane-1,3-diamine
PubChem CID159214940
Molecular FormulaC7H21N3O
Molecular Weight163.26 g/mol
Exact Mass163.17
IUPAC Name1-aminobutan-2-ol;propane-1,3-diamine
SMILESCCC(O)CN.NCCCN
InChIInChI=1S/C4H11NO.C3H10N2/c1-2-4(6)3-5;4-2-1-3-5/h4,6H,2-3,5H2,1H3;1-5H2
InChIKeyKQYIBRKVXGQNCK-UHFFFAOYSA-N
XLogP-0.99
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 158639204
1-aminobutan-2-ol;3-aminobutan-2-ol
CID 159145044
butan-1-amine;propane-1,2,3-triol;hydrobromide
CID 174855809
propane-1,3-diamine;bis(propan-2-ol)
CID 87899449
butan-1-amine;propan-2-ol
CID 174667581
pentan-3-ol
CID 11428
(3S)-4-amino-3-hydroxybutanamide;(3R)-3-hydroxypentanamide
CID 161102604
1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol
CID 158912217
(3R)-5,6-diaminohexan-3-ol
CID 89425679
CID 175729762
CID 175729762
pentan-3-ol;dihydrochloride
CID 141116397
8-aminooctan-4-ol
CID 146035755

Frequently Asked Questions

What is the IUPAC name of 1-aminobutan-2-ol;propane-1,3-diamine?
The IUPAC name of 1-aminobutan-2-ol;propane-1,3-diamine (CID 159214940) is 1-aminobutan-2-ol;propane-1,3-diamine.
What is the SMILES notation for 1-aminobutan-2-ol;propane-1,3-diamine?
The canonical SMILES for 1-aminobutan-2-ol;propane-1,3-diamine is CCC(O)CN.NCCCN.
What is the InChIKey of 1-aminobutan-2-ol;propane-1,3-diamine?
The InChIKey is KQYIBRKVXGQNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO.C3H10N2/c1-2-4(6)3-5;4-2-1-3-5/h4,6H,2-3,5H2,1H3;1-5H2.
What are the key properties of 1-aminobutan-2-ol;propane-1,3-diamine?
1-aminobutan-2-ol;propane-1,3-diamine has a molecular weight of 163.26 g/mol, XLogP of -0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutan-2-ol;propane-1,3-diamine is sourced from PubChem (CID 159214940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).