2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride

C21H28ClN3O2 — CID 18660396

IUPAC2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride
SMILESCN(C(=O)Cc1ccccc1N)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24;/h2-10,18,20,25H,11-15,22H2,1H3;1H/t18-,20+;/m0./s1
InChIKeyMVVCJIVSQDJOOR-VKLKMBQZSA-N
MW389.93 g/mol
LogP2.50
Rot. Bonds6

About 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride

2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride (PubChem CID 18660396) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride
PubChem CID18660396
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride
SMILESCN(C(=O)Cc1ccccc1N)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24;/h2-10,18,20,25H,11-15,22H2,1H3;1H/t18-,20+;/m0./s1
InChIKeyMVVCJIVSQDJOOR-VKLKMBQZSA-N
XLogP2.50
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride (CID 18660396) is 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride is CN(C(=O)Cc1ccccc1N)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl.
What is the InChIKey of 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride?
The InChIKey is MVVCJIVSQDJOOR-VKLKMBQZSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH/c1-23(21(26)13-17-9-5-6-10-19(17)22)20(16-7-3-2-4-8-16)15-24-12-11-18(25)14-24;/h2-10,18,20,25H,11-15,22H2,1H3;1H/t18-,20+;/m0./s1.
What are the key properties of 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride?
2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 18660396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).