(4S)-1,4-diaminohexan-3-ol

C6H16N2O — CID 149307886

IUPAC(4S)-1,4-diaminohexan-3-ol
SMILESCC[C@H](N)C(O)CCN
InChIInChI=1S/C6H16N2O/c1-2-5(8)6(9)3-4-7/h5-6,9H,2-4,7-8H2,1H3/t5-,6?/m0/s1
InChIKeyXYAPDTVCPSZIQO-ZBHICJROSA-N
MW132.21 g/mol
LogP-0.57
Rot. Bonds4

About (4S)-1,4-diaminohexan-3-ol

(4S)-1,4-diaminohexan-3-ol (PubChem CID 149307886) has the molecular formula C6H16N2O and a molecular weight of 132.21 g/mol. Its IUPAC name is (4S)-1,4-diaminohexan-3-ol.

Molecular Properties

Compound Name(4S)-1,4-diaminohexan-3-ol
PubChem CID149307886
Molecular FormulaC6H16N2O
Molecular Weight132.21 g/mol
Exact Mass132.13
IUPAC Name(4S)-1,4-diaminohexan-3-ol
SMILESCC[C@H](N)C(O)CCN
InChIInChI=1S/C6H16N2O/c1-2-5(8)6(9)3-4-7/h5-6,9H,2-4,7-8H2,1H3/t5-,6?/m0/s1
InChIKeyXYAPDTVCPSZIQO-ZBHICJROSA-N
XLogP-0.57
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.21
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1,4-diaminohexan-3-ol?
The IUPAC name of (4S)-1,4-diaminohexan-3-ol (CID 149307886) is (4S)-1,4-diaminohexan-3-ol.
What is the SMILES notation for (4S)-1,4-diaminohexan-3-ol?
The canonical SMILES for (4S)-1,4-diaminohexan-3-ol is CC[C@H](N)C(O)CCN.
What is the InChIKey of (4S)-1,4-diaminohexan-3-ol?
The InChIKey is XYAPDTVCPSZIQO-ZBHICJROSA-N. The full InChI is InChI=1S/C6H16N2O/c1-2-5(8)6(9)3-4-7/h5-6,9H,2-4,7-8H2,1H3/t5-,6?/m0/s1.
What are the key properties of (4S)-1,4-diaminohexan-3-ol?
(4S)-1,4-diaminohexan-3-ol has a molecular weight of 132.21 g/mol, XLogP of -0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,4-diaminohexan-3-ol is sourced from PubChem (CID 149307886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).