(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol

C25H45NO3 — CID 67606839

IUPAC(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
SMILESCOc1cc(CC[C@@](N)(CO)C(C)C)ccc1OCCCCCCCCC(C)C
InChIInChI=1S/C25H45NO3/c1-20(2)12-10-8-6-7-9-11-17-29-23-14-13-22(18-24(23)28-5)15-16-25(26,19-27)21(3)4/h13-14,18,20-21,27H,6-12,15-17,19,26H2,1-5H3/t25-/m1/s1
InChIKeyCQZJWKITCOLYAX-RUZDIDTESA-N
MW407.64 g/mol
LogP5.74
Rot. Bonds16

About (2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol

(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol (PubChem CID 67606839) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
PubChem CID67606839
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Name(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
SMILESCOc1cc(CC[C@@](N)(CO)C(C)C)ccc1OCCCCCCCCC(C)C
InChIInChI=1S/C25H45NO3/c1-20(2)12-10-8-6-7-9-11-17-29-23-14-13-22(18-24(23)28-5)15-16-25(26,19-27)21(3)4/h13-14,18,20-21,27H,6-12,15-17,19,26H2,1-5H3/t25-/m1/s1
InChIKeyCQZJWKITCOLYAX-RUZDIDTESA-N
XLogP5.74
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 55.74
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

(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol
CID 67606205
2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67606707
2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608435
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67608990
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67606375
2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67608062
(2S)-2-amino-2-[2-[4-(5,9-dimethyldecoxy)-2-methoxyphenyl]ethyl]-3-methylbutan-1-ol
CID 67608481
(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol
CID 67607377
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-(cyclopropylmethyl)-4-[4-(2,6-dimethylheptoxy)-3-methoxyphenyl]butan-1-ol
CID 67606722
5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
CID 67606667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol (CID 67606839) is (2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol is COc1cc(CC[C@@](N)(CO)C(C)C)ccc1OCCCCCCCCC(C)C.
What is the InChIKey of (2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol?
The InChIKey is CQZJWKITCOLYAX-RUZDIDTESA-N. The full InChI is InChI=1S/C25H45NO3/c1-20(2)12-10-8-6-7-9-11-17-29-23-14-13-22(18-24(23)28-5)15-16-25(26,19-27)21(3)4/h13-14,18,20-21,27H,6-12,15-17,19,26H2,1-5H3/t25-/m1/s1.
What are the key properties of (2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol?
(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol has a molecular weight of 407.64 g/mol, XLogP of 5.74, 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-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol is sourced from PubChem (CID 67606839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).