(1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine

C16H23N3 — CID 102074049

IUPAC(1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine
SMILESCCN(CC)[C@@H](C)[C@H](c1ccccc1)n1ccnc1
InChIInChI=1S/C16H23N3/c1-4-18(5-2)14(3)16(19-12-11-17-13-19)15-9-7-6-8-10-15/h6-14,16H,4-5H2,1-3H3/t14-,16+/m0/s1
InChIKeyQLNFOPMZOHWHJW-GOEBONIOSA-N
MW257.38 g/mol
LogP3.20
Rot. Bonds6

About (1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine

(1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine (PubChem CID 102074049) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is (1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine
PubChem CID102074049
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name(1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine
SMILESCCN(CC)[C@@H](C)[C@H](c1ccccc1)n1ccnc1
InChIInChI=1S/C16H23N3/c1-4-18(5-2)14(3)16(19-12-11-17-13-19)15-9-7-6-8-10-15/h6-14,16H,4-5H2,1-3H3/t14-,16+/m0/s1
InChIKeyQLNFOPMZOHWHJW-GOEBONIOSA-N
XLogP3.20
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine?
The IUPAC name of (1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine (CID 102074049) is (1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine.
What is the SMILES notation for (1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine?
The canonical SMILES for (1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine is CCN(CC)[C@@H](C)[C@H](c1ccccc1)n1ccnc1.
What is the InChIKey of (1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine?
The InChIKey is QLNFOPMZOHWHJW-GOEBONIOSA-N. The full InChI is InChI=1S/C16H23N3/c1-4-18(5-2)14(3)16(19-12-11-17-13-19)15-9-7-6-8-10-15/h6-14,16H,4-5H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine?
(1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine has a molecular weight of 257.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N,N-diethyl-1-imidazol-1-yl-1-phenylpropan-2-amine is sourced from PubChem (CID 102074049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).