(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol

C25H43NO3 — CID 67607377

IUPAC(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol
SMILESCOc1cc(CC[C@@](N)(CO)CC2CC2)ccc1OCCC(C)CCCC(C)C
InChIInChI=1S/C25H43NO3/c1-19(2)6-5-7-20(3)13-15-29-23-11-10-21(16-24(23)28-4)12-14-25(26,18-27)17-22-8-9-22/h10-11,16,19-20,22,27H,5-9,12-15,17-18,26H2,1-4H3/t20?,25-/m0/s1
InChIKeyQRIVIKVVTCVMEC-KUXBLMNESA-N
MW405.62 g/mol
LogP5.35
Rot. Bonds15

About (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol

(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol (PubChem CID 67607377) has the molecular formula C25H43NO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol
PubChem CID67607377
Molecular FormulaC25H43NO3
Molecular Weight405.62 g/mol
Exact Mass405.32
IUPAC Name(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol
SMILESCOc1cc(CC[C@@](N)(CO)CC2CC2)ccc1OCCC(C)CCCC(C)C
InChIInChI=1S/C25H43NO3/c1-19(2)6-5-7-20(3)13-15-29-23-11-10-21(16-24(23)28-4)12-14-25(26,18-27)17-22-8-9-22/h10-11,16,19-20,22,27H,5-9,12-15,17-18,26H2,1-4H3/t20?,25-/m0/s1
InChIKeyQRIVIKVVTCVMEC-KUXBLMNESA-N
XLogP5.35
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.62
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol with MolForge

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Related Compounds

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
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67608990
2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67608062
2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67606707
5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
CID 67606667
(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67606839
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
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-[(2S)-6-methylheptan-2-yl]oxyphenyl]butan-1-ol
CID 67606714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol?
The IUPAC name of (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol (CID 67607377) is (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol?
The canonical SMILES for (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol is COc1cc(CC[C@@](N)(CO)CC2CC2)ccc1OCCC(C)CCCC(C)C.
What is the InChIKey of (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol?
The InChIKey is QRIVIKVVTCVMEC-KUXBLMNESA-N. The full InChI is InChI=1S/C25H43NO3/c1-19(2)6-5-7-20(3)13-15-29-23-11-10-21(16-24(23)28-4)12-14-25(26,18-27)17-22-8-9-22/h10-11,16,19-20,22,27H,5-9,12-15,17-18,26H2,1-4H3/t20?,25-/m0/s1.
What are the key properties of (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol?
(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol has a molecular weight of 405.62 g/mol, XLogP of 5.35, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol is sourced from PubChem (CID 67607377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).