2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol

C25H45NO3 — CID 67608062

IUPAC2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
SMILESCOc1cc(CCC(N)(CO)CC(C)C)ccc1OCCC(C)CCCC(C)C
InChIInChI=1S/C25H45NO3/c1-19(2)8-7-9-21(5)13-15-29-23-11-10-22(16-24(23)28-6)12-14-25(26,18-27)17-20(3)4/h10-11,16,19-21,27H,7-9,12-15,17-18,26H2,1-6H3
InChIKeyWUYJUPPMCOPWAS-UHFFFAOYSA-N
MW407.64 g/mol
LogP5.59
Rot. Bonds15

About 2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol

2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol (PubChem CID 67608062) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
PubChem CID67608062
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Name2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
SMILESCOc1cc(CCC(N)(CO)CC(C)C)ccc1OCCC(C)CCCC(C)C
InChIInChI=1S/C25H45NO3/c1-19(2)8-7-9-21(5)13-15-29-23-11-10-22(16-24(23)28-6)12-14-25(26,18-27)17-20(3)4/h10-11,16,19-21,27H,7-9,12-15,17-18,26H2,1-6H3
InChIKeyWUYJUPPMCOPWAS-UHFFFAOYSA-N
XLogP5.59
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol with MolForge

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Related Compounds

2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67606707
(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol
CID 67607377
2-amino-2-(cyclopropylmethyl)-4-[4-(2,6-dimethylheptoxy)-3-methoxyphenyl]butan-1-ol
CID 67606722
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
(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-(7-methyloctoxy)phenol
CID 67606655
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
CID 67606781
2-amino-2-[2-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67605906

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol?
The IUPAC name of 2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol (CID 67608062) is 2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol.
What is the SMILES notation for 2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol?
The canonical SMILES for 2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol is COc1cc(CCC(N)(CO)CC(C)C)ccc1OCCC(C)CCCC(C)C.
What is the InChIKey of 2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol?
The InChIKey is WUYJUPPMCOPWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3/c1-19(2)8-7-9-21(5)13-15-29-23-11-10-22(16-24(23)28-6)12-14-25(26,18-27)17-20(3)4/h10-11,16,19-21,27H,7-9,12-15,17-18,26H2,1-6H3.
What are the key properties of 2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol?
2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol has a molecular weight of 407.64 g/mol, XLogP of 5.59, 15 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-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol is sourced from PubChem (CID 67608062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).