(2S,3R)-2-amino-1-phenyldodecan-3-ol

C18H31NO — CID 118735811

IUPAC(2S,3R)-2-amino-1-phenyldodecan-3-ol
SMILESCCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H31NO/c1-2-3-4-5-6-7-11-14-18(20)17(19)15-16-12-9-8-10-13-16/h8-10,12-13,17-18,20H,2-7,11,14-15,19H2,1H3/t17-,18+/m0/s1
InChIKeyDICODQHBUULLCM-ZWKOTPCHSA-N
MW277.45 g/mol
LogP4.06
Rot. Bonds11

About (2S,3R)-2-amino-1-phenyldodecan-3-ol

(2S,3R)-2-amino-1-phenyldodecan-3-ol (PubChem CID 118735811) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-phenyldodecan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-phenyldodecan-3-ol
PubChem CID118735811
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(2S,3R)-2-amino-1-phenyldodecan-3-ol
SMILESCCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H31NO/c1-2-3-4-5-6-7-11-14-18(20)17(19)15-16-12-9-8-10-13-16/h8-10,12-13,17-18,20H,2-7,11,14-15,19H2,1H3/t17-,18+/m0/s1
InChIKeyDICODQHBUULLCM-ZWKOTPCHSA-N
XLogP4.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.06
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 (2S,3R)-2-amino-1-phenyldodecan-3-ol?
The IUPAC name of (2S,3R)-2-amino-1-phenyldodecan-3-ol (CID 118735811) is (2S,3R)-2-amino-1-phenyldodecan-3-ol.
What is the SMILES notation for (2S,3R)-2-amino-1-phenyldodecan-3-ol?
The canonical SMILES for (2S,3R)-2-amino-1-phenyldodecan-3-ol is CCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S,3R)-2-amino-1-phenyldodecan-3-ol?
The InChIKey is DICODQHBUULLCM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H31NO/c1-2-3-4-5-6-7-11-14-18(20)17(19)15-16-12-9-8-10-13-16/h8-10,12-13,17-18,20H,2-7,11,14-15,19H2,1H3/t17-,18+/m0/s1.
What are the key properties of (2S,3R)-2-amino-1-phenyldodecan-3-ol?
(2S,3R)-2-amino-1-phenyldodecan-3-ol has a molecular weight of 277.45 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-phenyldodecan-3-ol is sourced from PubChem (CID 118735811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).