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

C27H49NO3 — CID 67606707

IUPAC2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
SMILESCOc1cc(CCC(N)(CO)CC(C)C)ccc1OCCCCC(C)CCCC(C)C
InChIInChI=1S/C27H49NO3/c1-21(2)10-9-12-23(5)11-7-8-17-31-25-14-13-24(18-26(25)30-6)15-16-27(28,20-29)19-22(3)4/h13-14,18,21-23,29H,7-12,15-17,19-20,28H2,1-6H3
InChIKeyOZNWMYXHBGLGIA-UHFFFAOYSA-N
MW435.69 g/mol
LogP6.38
Rot. Bonds17

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

2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol (PubChem CID 67606707) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
PubChem CID67606707
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Name2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
SMILESCOc1cc(CCC(N)(CO)CC(C)C)ccc1OCCCCC(C)CCCC(C)C
InChIInChI=1S/C27H49NO3/c1-21(2)10-9-12-23(5)11-7-8-17-31-25-14-13-24(18-26(25)30-6)15-16-27(28,20-29)19-22(3)4/h13-14,18,21-23,29H,7-12,15-17,19-20,28H2,1-6H3
InChIKeyOZNWMYXHBGLGIA-UHFFFAOYSA-N
XLogP6.38
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67608062
(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol
CID 67607377
2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608435
(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-(5-methylhexoxy)phenyl]butan-1-ol
CID 67606375
(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67606839
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67608990
2-amino-2-(cyclopropylmethyl)-4-[4-(2,6-dimethylheptoxy)-3-methoxyphenyl]butan-1-ol
CID 67606722
(2S)-2-amino-2-[2-[2-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-4-methylpentan-1-ol
CID 67606430
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
CID 67606781
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol
CID 67606655
5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
CID 67606667

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol?
The IUPAC name of 2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol (CID 67606707) is 2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol.
What is the SMILES notation for 2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol?
The canonical SMILES for 2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol is COc1cc(CCC(N)(CO)CC(C)C)ccc1OCCCCC(C)CCCC(C)C.
What is the InChIKey of 2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol?
The InChIKey is OZNWMYXHBGLGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO3/c1-21(2)10-9-12-23(5)11-7-8-17-31-25-14-13-24(18-26(25)30-6)15-16-27(28,20-29)19-22(3)4/h13-14,18,21-23,29H,7-12,15-17,19-20,28H2,1-6H3.
What are the key properties of 2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol?
2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol has a molecular weight of 435.69 g/mol, XLogP of 6.38, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol is sourced from PubChem (CID 67606707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).