(1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol

C24H34N2O2 — CID 110146179

IUPAC(1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol
SMILESCc1cc(O[C@@H]2C[C@@H](N)[C@H](N(C)CCc3ccccc3)[C@H]2O)cc(C(C)C)c1
InChIInChI=1S/C24H34N2O2/c1-16(2)19-12-17(3)13-20(14-19)28-22-15-21(25)23(24(22)27)26(4)11-10-18-8-6-5-7-9-18/h5-9,12-14,16,21-24,27H,10-11,15,25H2,1-4H3/t21-,22-,23+,24+/m1/s1
InChIKeyQHYIOGBAJCMDPR-LWSSLDFYSA-N
MW382.55 g/mol
LogP3.50
Rot. Bonds7

About (1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol

(1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol (PubChem CID 110146179) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol
PubChem CID110146179
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name(1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol
SMILESCc1cc(O[C@@H]2C[C@@H](N)[C@H](N(C)CCc3ccccc3)[C@H]2O)cc(C(C)C)c1
InChIInChI=1S/C24H34N2O2/c1-16(2)19-12-17(3)13-20(14-19)28-22-15-21(25)23(24(22)27)26(4)11-10-18-8-6-5-7-9-18/h5-9,12-14,16,21-24,27H,10-11,15,25H2,1-4H3/t21-,22-,23+,24+/m1/s1
InChIKeyQHYIOGBAJCMDPR-LWSSLDFYSA-N
XLogP3.50
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol?
The IUPAC name of (1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol (CID 110146179) is (1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol is Cc1cc(O[C@@H]2C[C@@H](N)[C@H](N(C)CCc3ccccc3)[C@H]2O)cc(C(C)C)c1.
What is the InChIKey of (1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol?
The InChIKey is QHYIOGBAJCMDPR-LWSSLDFYSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-16(2)19-12-17(3)13-20(14-19)28-22-15-21(25)23(24(22)27)26(4)11-10-18-8-6-5-7-9-18/h5-9,12-14,16,21-24,27H,10-11,15,25H2,1-4H3/t21-,22-,23+,24+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol?
(1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol has a molecular weight of 382.55 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-amino-2-[methyl(2-phenylethyl)amino]-5-(3-methyl-5-propan-2-ylphenoxy)cyclopentan-1-ol is sourced from PubChem (CID 110146179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).