(4S,5S)-4-amino-3-methyltridecan-5-ol

C14H31NO — CID 10799444

IUPAC(4S,5S)-4-amino-3-methyltridecan-5-ol
SMILESCCCCCCCC[C@H](O)[C@@H](N)C(C)CC
InChIInChI=1S/C14H31NO/c1-4-6-7-8-9-10-11-13(16)14(15)12(3)5-2/h12-14,16H,4-11,15H2,1-3H3/t12?,13-,14-/m0/s1
InChIKeyHKOSWXIDKLLLOA-TTZKSVMKSA-N
MW229.41 g/mol
LogP3.47
Rot. Bonds10

About (4S,5S)-4-amino-3-methyltridecan-5-ol

(4S,5S)-4-amino-3-methyltridecan-5-ol (PubChem CID 10799444) has the molecular formula C14H31NO and a molecular weight of 229.41 g/mol. Its IUPAC name is (4S,5S)-4-amino-3-methyltridecan-5-ol.

Molecular Properties

Compound Name(4S,5S)-4-amino-3-methyltridecan-5-ol
PubChem CID10799444
Molecular FormulaC14H31NO
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Name(4S,5S)-4-amino-3-methyltridecan-5-ol
SMILESCCCCCCCC[C@H](O)[C@@H](N)C(C)CC
InChIInChI=1S/C14H31NO/c1-4-6-7-8-9-10-11-13(16)14(15)12(3)5-2/h12-14,16H,4-11,15H2,1-3H3/t12?,13-,14-/m0/s1
InChIKeyHKOSWXIDKLLLOA-TTZKSVMKSA-N
XLogP3.47
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-amino-1-phosphanyloctadecane-1,3-diol
CID 141222321
(2S,3S)-2-aminoundecan-3-ol
CID 132514193
2-aminotetradecan-3-ol
CID 10198494
7-methylhexadecan-8-ol
CID 122652609
1-aminooctadecane-1,2-diol
CID 54498715
8-methyltetradecan-7-ol
CID 88908615
nonacosane-14,15-diol
CID 91509633
17-aminohexatriacont-27-ene-16,18-diol
CID 123784672
4-methyltricosan-3-ol
CID 171485506
4-methyltetratriacontan-3-ol
CID 170847937
13-aminoheptacosan-12-ol
CID 118194809
3-methyldecan-4-amine
CID 63719252

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-amino-3-methyltridecan-5-ol?
The IUPAC name of (4S,5S)-4-amino-3-methyltridecan-5-ol (CID 10799444) is (4S,5S)-4-amino-3-methyltridecan-5-ol.
What is the SMILES notation for (4S,5S)-4-amino-3-methyltridecan-5-ol?
The canonical SMILES for (4S,5S)-4-amino-3-methyltridecan-5-ol is CCCCCCCC[C@H](O)[C@@H](N)C(C)CC.
What is the InChIKey of (4S,5S)-4-amino-3-methyltridecan-5-ol?
The InChIKey is HKOSWXIDKLLLOA-TTZKSVMKSA-N. The full InChI is InChI=1S/C14H31NO/c1-4-6-7-8-9-10-11-13(16)14(15)12(3)5-2/h12-14,16H,4-11,15H2,1-3H3/t12?,13-,14-/m0/s1.
What are the key properties of (4S,5S)-4-amino-3-methyltridecan-5-ol?
(4S,5S)-4-amino-3-methyltridecan-5-ol has a molecular weight of 229.41 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-amino-3-methyltridecan-5-ol is sourced from PubChem (CID 10799444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).