(3S,4R)-3-amino-2-methyltridecan-4-ol

C14H31NO — CID 118735807

IUPAC(3S,4R)-3-amino-2-methyltridecan-4-ol
SMILESCCCCCCCCC[C@@H](O)[C@@H](N)C(C)C
InChIInChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-13(16)14(15)12(2)3/h12-14,16H,4-11,15H2,1-3H3/t13-,14+/m1/s1
InChIKeyHGCYNFBKZOSWDX-KGLIPLIRSA-N
MW229.41 g/mol
LogP3.47
Rot. Bonds10

About (3S,4R)-3-amino-2-methyltridecan-4-ol

(3S,4R)-3-amino-2-methyltridecan-4-ol (PubChem CID 118735807) has the molecular formula C14H31NO and a molecular weight of 229.41 g/mol. Its IUPAC name is (3S,4R)-3-amino-2-methyltridecan-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-amino-2-methyltridecan-4-ol
PubChem CID118735807
Molecular FormulaC14H31NO
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Name(3S,4R)-3-amino-2-methyltridecan-4-ol
SMILESCCCCCCCCC[C@@H](O)[C@@H](N)C(C)C
InChIInChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-13(16)14(15)12(2)3/h12-14,16H,4-11,15H2,1-3H3/t13-,14+/m1/s1
InChIKeyHGCYNFBKZOSWDX-KGLIPLIRSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-2-methyltridecan-4-ol?
The IUPAC name of (3S,4R)-3-amino-2-methyltridecan-4-ol (CID 118735807) is (3S,4R)-3-amino-2-methyltridecan-4-ol.
What is the SMILES notation for (3S,4R)-3-amino-2-methyltridecan-4-ol?
The canonical SMILES for (3S,4R)-3-amino-2-methyltridecan-4-ol is CCCCCCCCC[C@@H](O)[C@@H](N)C(C)C.
What is the InChIKey of (3S,4R)-3-amino-2-methyltridecan-4-ol?
The InChIKey is HGCYNFBKZOSWDX-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-13(16)14(15)12(2)3/h12-14,16H,4-11,15H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3S,4R)-3-amino-2-methyltridecan-4-ol?
(3S,4R)-3-amino-2-methyltridecan-4-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 (3S,4R)-3-amino-2-methyltridecan-4-ol is sourced from PubChem (CID 118735807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).