(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol

C26H47NO3 — CID 67608481

IUPAC(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol
SMILESCOc1cc(OCCCCC(C)CCCC(C)C)ccc1CC[C@@](N)(CO)C(C)C
InChIInChI=1S/C26H47NO3/c1-20(2)10-9-12-22(5)11-7-8-17-30-24-14-13-23(25(18-24)29-6)15-16-26(27,19-28)21(3)4/h13-14,18,20-22,28H,7-12,15-17,19,27H2,1-6H3/t22?,26-/m1/s1
InChIKeySOMJOPCRMVMRID-ZWAGFTRDSA-N
MW421.67 g/mol
LogP5.99
Rot. Bonds16

About (2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol

(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol (PubChem CID 67608481) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol
PubChem CID67608481
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol
SMILESCOc1cc(OCCCCC(C)CCCC(C)C)ccc1CC[C@@](N)(CO)C(C)C
InChIInChI=1S/C26H47NO3/c1-20(2)10-9-12-22(5)11-7-8-17-30-24-14-13-23(25(18-24)29-6)15-16-26(27,19-28)21(3)4/h13-14,18,20-22,28H,7-12,15-17,19,27H2,1-6H3/t22?,26-/m1/s1
InChIKeySOMJOPCRMVMRID-ZWAGFTRDSA-N
XLogP5.99
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 55.99
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-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-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-[2-[2-methoxy-4-(6-methylheptan-2-yloxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67607892
(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol
CID 67606430
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608514
(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67606683
(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67606839
2-amino-2-[2-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67605906
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
(2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol
CID 67609110
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
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol (CID 67608481) is (2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol is COc1cc(OCCCCC(C)CCCC(C)C)ccc1CC[C@@](N)(CO)C(C)C.
What is the InChIKey of (2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol?
The InChIKey is SOMJOPCRMVMRID-ZWAGFTRDSA-N. The full InChI is InChI=1S/C26H47NO3/c1-20(2)10-9-12-22(5)11-7-8-17-30-24-14-13-23(25(18-24)29-6)15-16-26(27,19-28)21(3)4/h13-14,18,20-22,28H,7-12,15-17,19,27H2,1-6H3/t22?,26-/m1/s1.
What are the key properties of (2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol?
(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol has a molecular weight of 421.67 g/mol, XLogP of 5.99, 16 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-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol is sourced from PubChem (CID 67608481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).