methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate

C14H18BrNO2 — CID 115247650

IUPACmethyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNCCc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrNO2/c1-18-13(17)14(7-8-14)10-16-9-6-11-2-4-12(15)5-3-11/h2-5,16H,6-10H2,1H3
InChIKeyTVBGCTDAGKEIGN-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.53
Rot. Bonds6

About methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate

methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate (PubChem CID 115247650) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate
PubChem CID115247650
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namemethyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNCCc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrNO2/c1-18-13(17)14(7-8-14)10-16-9-6-11-2-4-12(15)5-3-11/h2-5,16H,6-10H2,1H3
InChIKeyTVBGCTDAGKEIGN-UHFFFAOYSA-N
XLogP2.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate
CID 116929677
methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate
CID 115248734
methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247572
methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate
CID 115247224
methyl 1-[[(5-bromothiophen-2-yl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247559
1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242459
1-amino-N-[2-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 115189921
methyl 1-[(4-propylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929692
methyl 1-[[(4-methoxy-3-methylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247551
1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403
1-[[2-(4-methoxyphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 60897688

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate (CID 115247650) is methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate is COC(=O)C1(CNCCc2ccc(Br)cc2)CC1.
What is the InChIKey of methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate?
The InChIKey is TVBGCTDAGKEIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-18-13(17)14(7-8-14)10-16-9-6-11-2-4-12(15)5-3-11/h2-5,16H,6-10H2,1H3.
What are the key properties of methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate?
methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115247650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).