2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide

C13H17BrN2O — CID 143278586

IUPAC2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide
SMILESCCN(Br)C(=O)C1(c2ccccc2)CC1CN
InChIInChI=1S/C13H17BrN2O/c1-2-16(14)12(17)13(8-11(13)9-15)10-6-4-3-5-7-10/h3-7,11H,2,8-9,15H2,1H3
InChIKeyVWCYTUXZUWXYQJ-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.06
Rot. Bonds4

About 2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide

2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide (PubChem CID 143278586) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide
PubChem CID143278586
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide
SMILESCCN(Br)C(=O)C1(c2ccccc2)CC1CN
InChIInChI=1S/C13H17BrN2O/c1-2-16(14)12(17)13(8-11(13)9-15)10-6-4-3-5-7-10/h3-7,11H,2,8-9,15H2,1H3
InChIKeyVWCYTUXZUWXYQJ-UHFFFAOYSA-N
XLogP2.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-dimethyl-1-phenylcyclopropane-1-carboxamide
CID 3033807
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydron;chloride
CID 67108486
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide sulfate
CID 25173688
cis-(1R,2S)-2-[(dideuterioamino)methyl]-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 25217074
cis-(1S,2R)-2-(aminomethyl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-1-phenylcyclopropane-1-carboxamide
CID 129009853
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
(1R)-2-(aminomethyl)-N,N-diethyl-1-(4-methylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 45264880

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide (CID 143278586) is 2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide is CCN(Br)C(=O)C1(c2ccccc2)CC1CN.
What is the InChIKey of 2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide?
The InChIKey is VWCYTUXZUWXYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-2-16(14)12(17)13(8-11(13)9-15)10-6-4-3-5-7-10/h3-7,11H,2,8-9,15H2,1H3.
What are the key properties of 2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide?
2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide has a molecular weight of 297.20 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-bromo-N-ethyl-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 143278586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).