(2R)-2-amino-4-(4-octylphenyl)butan-1-ol

C18H31NO — CID 11608833

IUPAC(2R)-2-amino-4-(4-octylphenyl)butan-1-ol
SMILESCCCCCCCCc1ccc(CC[C@@H](N)CO)cc1
InChIInChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19)15-20/h9-12,18,20H,2-8,13-15,19H2,1H3/t18-/m1/s1
InChIKeyOGNZEBJTKXTOOP-GOSISDBHSA-N
MW277.45 g/mol
LogP3.84
Rot. Bonds11

About (2R)-2-amino-4-(4-octylphenyl)butan-1-ol

(2R)-2-amino-4-(4-octylphenyl)butan-1-ol (PubChem CID 11608833) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (2R)-2-amino-4-(4-octylphenyl)butan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-4-(4-octylphenyl)butan-1-ol
PubChem CID11608833
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(2R)-2-amino-4-(4-octylphenyl)butan-1-ol
SMILESCCCCCCCCc1ccc(CC[C@@H](N)CO)cc1
InChIInChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19)15-20/h9-12,18,20H,2-8,13-15,19H2,1H3/t18-/m1/s1
InChIKeyOGNZEBJTKXTOOP-GOSISDBHSA-N
XLogP3.84
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 ≤ 53.84
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

Fingolimod
CID 107970
Fingolimod Hydrochloride
CID 107969
phenylalaninol, (S)-
CID 447213
phenylalaninol, (R)-
CID 853475
Des(octyl)nonyl fingolimod
CID 10808283
DL-Phenylalaninol
CID 76652
[3-Amino-1-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid
CID 9885762
Phosphoric acid mono-[2-amino-4-(4-octyl-phenyl)-butyl] ester
CID 10150171
Benzenepentanol, delta-amino-
CID 99992
2-Amino-2-phenylethanol
CID 92466
(R)-beta-aminophenethyl alcohol
CID 2724025
Fingolimod Lauryl Sulfate
CID 157010667

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(4-octylphenyl)butan-1-ol?
The IUPAC name of (2R)-2-amino-4-(4-octylphenyl)butan-1-ol (CID 11608833) is (2R)-2-amino-4-(4-octylphenyl)butan-1-ol.
What is the SMILES notation for (2R)-2-amino-4-(4-octylphenyl)butan-1-ol?
The canonical SMILES for (2R)-2-amino-4-(4-octylphenyl)butan-1-ol is CCCCCCCCc1ccc(CC[C@@H](N)CO)cc1.
What is the InChIKey of (2R)-2-amino-4-(4-octylphenyl)butan-1-ol?
The InChIKey is OGNZEBJTKXTOOP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19)15-20/h9-12,18,20H,2-8,13-15,19H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-2-amino-4-(4-octylphenyl)butan-1-ol?
(2R)-2-amino-4-(4-octylphenyl)butan-1-ol has a molecular weight of 277.45 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(4-octylphenyl)butan-1-ol is sourced from PubChem (CID 11608833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).