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

C15H22N2O5S-2 — CID 25173688

IUPACcis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate
SMILESCCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN.O=S(=O)([O-])[O-]
InChIInChI=1S/C15H22N2O.H2O4S/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;1-5(2,3)4/h5-9,13H,3-4,10-11,16H2,1-2H3;(H2,1,2,3,4)/p-2/t13-,15+;/m1./s1
InChIKeyNZXRNJAIEARFGD-PBCQUBLHSA-L
MW342.42 g/mol
LogP0.43
Rot. Bonds5

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

cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate (PubChem CID 25173688) has the molecular formula C15H22N2O5S-2 and a molecular weight of 342.42 g/mol. Its IUPAC name is cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate.

Molecular Properties

Compound Namecis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate
PubChem CID25173688
Molecular FormulaC15H22N2O5S-2
Molecular Weight342.42 g/mol
Exact Mass342.13
IUPAC Namecis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate
SMILESCCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN.O=S(=O)([O-])[O-]
InChIInChI=1S/C15H22N2O.H2O4S/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;1-5(2,3)4/h5-9,13H,3-4,10-11,16H2,1-2H3;(H2,1,2,3,4)/p-2/t13-,15+;/m1./s1
InChIKeyNZXRNJAIEARFGD-PBCQUBLHSA-L
XLogP0.43
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 58550489
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide chloride
CID 45114208
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
cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide chloride
CID 154730551
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydron;chloride
CID 67108486
cis-(1R,2S)-2-[(dideuterioamino)methyl]-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 25217074
cis-(1S,2R)-N,N,2-triethyl-1-phenylcyclopropane-1-carboxamide
CID 58535208
(1R)-2-(aminomethyl)-N,N-diethyl-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 45264881
cis-(1R,2S)-2-(aminomethyl)-N,N-dimethyl-1-phenylcyclopropane-1-carboxamide
CID 3033807
2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide
CID 143278586
(1R)-2-(aminomethyl)-N,N-diethyl-1-(4-methylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 45264880
cis-(1S,2R)-2-(aminomethyl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide
CID 129009853

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate?
The IUPAC name of cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate (CID 25173688) is cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate.
What is the SMILES notation for cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate?
The canonical SMILES for cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate is CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN.O=S(=O)([O-])[O-].
What is the InChIKey of cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate?
The InChIKey is NZXRNJAIEARFGD-PBCQUBLHSA-L. The full InChI is InChI=1S/C15H22N2O.H2O4S/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;1-5(2,3)4/h5-9,13H,3-4,10-11,16H2,1-2H3;(H2,1,2,3,4)/p-2/t13-,15+;/m1./s1.
What are the key properties of cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate?
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate has a molecular weight of 342.42 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate is sourced from PubChem (CID 25173688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).