2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol

C21H28N2O2 — CID 71049425

IUPAC2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol
SMILESC[C@H](NCC1(CN[C@@H](C)c2ccccc2O)CC1)c1ccccc1O
InChIInChI=1S/C21H28N2O2/c1-15(17-7-3-5-9-19(17)24)22-13-21(11-12-21)14-23-16(2)18-8-4-6-10-20(18)25/h3-10,15-16,22-25H,11-14H2,1-2H3/t15-,16-/m0/s1
InChIKeySCBXDUJSEHAIHH-HOTGVXAUSA-N
MW340.47 g/mol
LogP3.88
Rot. Bonds8

About 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol

2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol (PubChem CID 71049425) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol.

Molecular Properties

Compound Name2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol
PubChem CID71049425
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol
SMILESC[C@H](NCC1(CN[C@@H](C)c2ccccc2O)CC1)c1ccccc1O
InChIInChI=1S/C21H28N2O2/c1-15(17-7-3-5-9-19(17)24)22-13-21(11-12-21)14-23-16(2)18-8-4-6-10-20(18)25/h3-10,15-16,22-25H,11-14H2,1-2H3/t15-,16-/m0/s1
InChIKeySCBXDUJSEHAIHH-HOTGVXAUSA-N
XLogP3.88
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol with MolForge

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Related Compounds

2-[1-[(1-propylcyclopropyl)methylamino]ethyl]phenol
CID 113383829
2-[1-[(1-hydroxy-3-methylcyclohexyl)methylamino]ethyl]phenol
CID 65116717
3-[[1-(2-hydroxyphenyl)ethylamino]methyl]oxolan-3-ol
CID 113383834
[1-[[1-[2-(difluoromethoxy)phenyl]ethylamino]methyl]cyclopropyl]methanol
CID 81344008
2-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]naphthalen-1-ol
CID 114750513
[1-[[1-(2-fluorophenyl)ethylamino]methyl]cyclohexyl]methanol
CID 81419006
N-cyclopropyl-3-[1-(2-hydroxyphenyl)ethylamino]propanamide
CID 79394248
2-[1-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]cyclopropyl]acetonitrile
CID 81382987
[1-[[1-(2-chlorophenyl)ethylamino]methyl]cyclohexyl]methanol
CID 79985726
2-[1-(2-cyclohexylethylamino)ethyl]phenol
CID 54931684
2-[1-[[1-(2-methoxyethyl)cyclopropyl]methylamino]ethyl]-5-methylphenol
CID 104583457
[1-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]cyclohexyl]methanol
CID 81419393

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol?
The IUPAC name of 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol (CID 71049425) is 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol.
What is the SMILES notation for 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol?
The canonical SMILES for 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol is C[C@H](NCC1(CN[C@@H](C)c2ccccc2O)CC1)c1ccccc1O.
What is the InChIKey of 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol?
The InChIKey is SCBXDUJSEHAIHH-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15(17-7-3-5-9-19(17)24)22-13-21(11-12-21)14-23-16(2)18-8-4-6-10-20(18)25/h3-10,15-16,22-25H,11-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol?
2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol has a molecular weight of 340.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[1-[[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]methyl]cyclopropyl]methylamino]ethyl]phenol is sourced from PubChem (CID 71049425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).