cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride

C30H46Cl2N4O2 — CID 73416954

IUPACcis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride
SMILESCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN.Cl.Cl
InChIInChI=1S/2C15H22N2O.2ClH/c2*1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;;/h2*5-9,13H,3-4,10-11,16H2,1-2H3;2*1H/t2*13-,15+;;/m10../s1
InChIKeyGIGAIOSMEXBLQA-IBWNGBJLSA-N
MW565.63 g/mol
LogP4.39
Rot. Bonds10

About cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride

cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride (PubChem CID 73416954) has the molecular formula C30H46Cl2N4O2 and a molecular weight of 565.63 g/mol. Its IUPAC name is cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Namecis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride
PubChem CID73416954
Molecular FormulaC30H46Cl2N4O2
Molecular Weight565.63 g/mol
Exact Mass564.30
IUPAC Namecis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride
SMILESCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN.Cl.Cl
InChIInChI=1S/2C15H22N2O.2ClH/c2*1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;;/h2*5-9,13H,3-4,10-11,16H2,1-2H3;2*1H/t2*13-,15+;;/m10../s1
InChIKeyGIGAIOSMEXBLQA-IBWNGBJLSA-N
XLogP4.39
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride?
The IUPAC name of cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride (CID 73416954) is cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride.
What is the SMILES notation for cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride?
The canonical SMILES for cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride is CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN.Cl.Cl.
What is the InChIKey of cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride?
The InChIKey is GIGAIOSMEXBLQA-IBWNGBJLSA-N. The full InChI is InChI=1S/2C15H22N2O.2ClH/c2*1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;;/h2*5-9,13H,3-4,10-11,16H2,1-2H3;2*1H/t2*13-,15+;;/m10../s1.
What are the key properties of cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride?
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride has a molecular weight of 565.63 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 73416954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).