(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol

C26H47NO3 — CID 67606430

IUPAC(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol
SMILESCOc1cc(OCCCCCCCCC(C)C)ccc1CC[C@@](N)(CO)CC(C)C
InChIInChI=1S/C26H47NO3/c1-21(2)12-10-8-6-7-9-11-17-30-24-14-13-23(25(18-24)29-5)15-16-26(27,20-28)19-22(3)4/h13-14,18,21-22,28H,6-12,15-17,19-20,27H2,1-5H3/t26-/m0/s1
InChIKeyRODMSUALDSYAEF-SANMLTNESA-N
MW421.67 g/mol
LogP6.13
Rot. Bonds17

About (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol

(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol (PubChem CID 67606430) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol
PubChem CID67606430
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol
SMILESCOc1cc(OCCCCCCCCC(C)C)ccc1CC[C@@](N)(CO)CC(C)C
InChIInChI=1S/C26H47NO3/c1-21(2)12-10-8-6-7-9-11-17-30-24-14-13-23(25(18-24)29-5)15-16-26(27,20-28)19-22(3)4/h13-14,18,21-22,28H,6-12,15-17,19-20,27H2,1-5H3/t26-/m0/s1
InChIKeyRODMSUALDSYAEF-SANMLTNESA-N
XLogP6.13
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67606683
2-amino-2-[2-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67605906
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608514
(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol
CID 67608481
2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67606707
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]butan-1-ol
CID 67606714
(2S)-2-amino-2-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67607892
2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67608062
(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 53234284
2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 67606292
(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol
CID 67606205
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67608990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol?
The IUPAC name of (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol (CID 67606430) is (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol is COc1cc(OCCCCCCCCC(C)C)ccc1CC[C@@](N)(CO)CC(C)C.
What is the InChIKey of (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol?
The InChIKey is RODMSUALDSYAEF-SANMLTNESA-N. The full InChI is InChI=1S/C26H47NO3/c1-21(2)12-10-8-6-7-9-11-17-30-24-14-13-23(25(18-24)29-5)15-16-26(27,20-28)19-22(3)4/h13-14,18,21-22,28H,6-12,15-17,19-20,27H2,1-5H3/t26-/m0/s1.
What are the key properties of (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol?
(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol has a molecular weight of 421.67 g/mol, XLogP of 6.13, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol is sourced from PubChem (CID 67606430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).