2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine

C18H31BrN2O2 — CID 20979596

IUPAC2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine
SMILESCCN(CC)c1cc(OC)c(OC)cc1Br.CNC1CCCC1
InChIInChI=1S/C12H18BrNO2.C6H13N/c1-5-14(6-2)10-8-12(16-4)11(15-3)7-9(10)13;1-7-6-4-2-3-5-6/h7-8H,5-6H2,1-4H3;6-7H,2-5H2,1H3
InChIKeyCTHBBZZHSBSLEW-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.46
Rot. Bonds6

About 2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine

2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine (PubChem CID 20979596) has the molecular formula C18H31BrN2O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine.

Molecular Properties

Compound Name2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine
PubChem CID20979596
Molecular FormulaC18H31BrN2O2
Molecular Weight387.36 g/mol
Exact Mass386.16
IUPAC Name2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine
SMILESCCN(CC)c1cc(OC)c(OC)cc1Br.CNC1CCCC1
InChIInChI=1S/C12H18BrNO2.C6H13N/c1-5-14(6-2)10-8-12(16-4)11(15-3)7-9(10)13;1-7-6-4-2-3-5-6/h7-8H,5-6H2,1-4H3;6-7H,2-5H2,1H3
InChIKeyCTHBBZZHSBSLEW-UHFFFAOYSA-N
XLogP4.46
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-N,1-N-diethyl-5-methoxybenzene-1,4-diamine
CID 169490482
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]cyclohexanamine
CID 66535507
1-(2-bromo-4,5-dimethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 63509267
2-(2-bromo-4,5-dimethoxyphenyl)-2-(cyclohexylamino)ethanol
CID 61047473
2-N-(cyclobutylmethyl)-2-N-ethyl-4,5-dimethoxybenzene-1,2-diamine
CID 107397091
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-cyclopentylacetamide
CID 7568980
N-butyl-4-[(cyclopentylamino)methyl]-N-ethyl-2-methoxyaniline
CID 84754296
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine
CID 791926
N,N-diethyl-2,5-dimethoxy-4-methylaniline
CID 59791351
3-bromo-N-cyclopentyl-4-methoxyaniline
CID 63999867
N-cyclohexyl-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30148805
5-amino-4-bromo-N-cyclopentyl-N-ethyl-2-methoxybenzenesulfonamide
CID 81396830

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine?
The IUPAC name of 2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine (CID 20979596) is 2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine.
What is the SMILES notation for 2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine?
The canonical SMILES for 2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine is CCN(CC)c1cc(OC)c(OC)cc1Br.CNC1CCCC1.
What is the InChIKey of 2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine?
The InChIKey is CTHBBZZHSBSLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2.C6H13N/c1-5-14(6-2)10-8-12(16-4)11(15-3)7-9(10)13;1-7-6-4-2-3-5-6/h7-8H,5-6H2,1-4H3;6-7H,2-5H2,1H3.
What are the key properties of 2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine?
2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine has a molecular weight of 387.36 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-diethyl-4,5-dimethoxyaniline;N-methylcyclopentanamine is sourced from PubChem (CID 20979596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).