N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+)

C18H38BrFeN — CID 162291832

IUPACN-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+)
SMILESC1CCCC1.CCN(CC)CC1CCC(C)C1Br.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C11H22BrN.C5H10.2CH3.Fe/c1-4-13(5-2)8-10-7-6-9(3)11(10)12;1-2-4-5-3-1;;;/h9-11H,4-8H2,1-3H3;1-5H2;2*1H3;/q;;2*-1;+2
InChIKeyDDNMBTKKEPIBAI-UHFFFAOYSA-N
MW404.26 g/mol
LogP5.99
Rot. Bonds4

About N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+)

N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+) (PubChem CID 162291832) has the molecular formula C18H38BrFeN and a molecular weight of 404.26 g/mol. Its IUPAC name is N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+).

Molecular Properties

Compound NameN-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+)
PubChem CID162291832
Molecular FormulaC18H38BrFeN
Molecular Weight404.26 g/mol
Exact Mass403.15
IUPAC NameN-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+)
SMILESC1CCCC1.CCN(CC)CC1CCC(C)C1Br.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C11H22BrN.C5H10.2CH3.Fe/c1-4-13(5-2)8-10-7-6-9(3)11(10)12;1-2-4-5-3-1;;;/h9-11H,4-8H2,1-3H3;1-5H2;2*1H3;/q;;2*-1;+2
InChIKeyDDNMBTKKEPIBAI-UHFFFAOYSA-N
XLogP5.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.26
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[[(1R,2R)-2-(diethylaminomethyl)cyclopentyl]methyl]-N-ethylethanamine
CID 10538046
2-(diethylaminomethyl)cycloheptan-1-amine
CID 62616063
[2-(diethylaminomethyl)cyclohexyl]methanol
CID 104550218
N,N-diethylethanamine;methylcyclohexane
CID 175319333
carbanide;cyclopentane;ethane;1-ethyl-2-methylcyclopentane;iron(2+)
CID 162283607
3-(diethylaminomethyl)oxan-4-amine
CID 83619174
azane;ethane;1-ethyl-2-methylcyclobutane
CID 142223483
trans-(1R,2S)-1-ethyl-2-methylcyclobutane
CID 59954453
2-[[cyclopropylmethyl(ethyl)amino]methyl]cycloheptan-1-ol
CID 63939487
N-ethyl-N-[(6-methylpiperidin-2-yl)methyl]ethanamine
CID 54855572
N-(azepan-2-ylmethyl)-N-ethylethanamine
CID 4715268
2-[[butyl(ethyl)amino]methyl]cycloheptan-1-amine
CID 62615538

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+)?
The IUPAC name of N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+) (CID 162291832) is N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+).
What is the SMILES notation for N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+)?
The canonical SMILES for N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+) is C1CCCC1.CCN(CC)CC1CCC(C)C1Br.[CH3-].[CH3-].[Fe+2].
What is the InChIKey of N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+)?
The InChIKey is DDNMBTKKEPIBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrN.C5H10.2CH3.Fe/c1-4-13(5-2)8-10-7-6-9(3)11(10)12;1-2-4-5-3-1;;;/h9-11H,4-8H2,1-3H3;1-5H2;2*1H3;/q;;2*-1;+2.
What are the key properties of N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+)?
N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+) has a molecular weight of 404.26 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-methylcyclopentyl)methyl]-N-ethylethanamine;carbanide;cyclopentane;iron(2+) is sourced from PubChem (CID 162291832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).