(3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol

C20H25ClN2O — CID 124615120

IUPAC(3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol
SMILESC[C@@H](NCc1ccccc1CN1CC[C@H](O)C1)c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O/c1-15(16-7-4-8-19(21)11-16)22-12-17-5-2-3-6-18(17)13-23-10-9-20(24)14-23/h2-8,11,15,20,22,24H,9-10,12-14H2,1H3/t15-,20+/m1/s1
InChIKeyGLMGOLARIGOMTN-QRWLVFNGSA-N
MW344.89 g/mol
LogP3.76
Rot. Bonds6

About (3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol

(3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 124615120) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is (3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol
PubChem CID124615120
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC Name(3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol
SMILESC[C@@H](NCc1ccccc1CN1CC[C@H](O)C1)c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O/c1-15(16-7-4-8-19(21)11-16)22-12-17-5-2-3-6-18(17)13-23-10-9-20(24)14-23/h2-8,11,15,20,22,24H,9-10,12-14H2,1H3/t15-,20+/m1/s1
InChIKeyGLMGOLARIGOMTN-QRWLVFNGSA-N
XLogP3.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol
CID 124828861
1-[[2-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]methyl]piperidin-4-ol
CID 131961953
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091
(1S)-1-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 29276650
1-[3-(3-chlorophenyl)-3-hydroxypropyl]pyrrolidin-3-ol
CID 62941193
2-bromo-6-[[1-(3-chlorophenyl)ethylamino]methyl]phenol
CID 61390650
1-[2-(3-chlorophenyl)propyl]piperidin-4-ol
CID 86804164
(3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol
CID 93478443
(1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 81362672
1-(3-chlorophenyl)-N-[(4-cyclopropylphenyl)methyl]ethanamine
CID 79978825
N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 114841425
(1S)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104979988

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol (CID 124615120) is (3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol is C[C@@H](NCc1ccccc1CN1CC[C@H](O)C1)c1cccc(Cl)c1.
What is the InChIKey of (3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is GLMGOLARIGOMTN-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H25ClN2O/c1-15(16-7-4-8-19(21)11-16)22-12-17-5-2-3-6-18(17)13-23-10-9-20(24)14-23/h2-8,11,15,20,22,24H,9-10,12-14H2,1H3/t15-,20+/m1/s1.
What are the key properties of (3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol?
(3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 344.89 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 124615120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).