acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane

C21H37BrClNO2 — CID 143297338

IUPACacetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane
SMILESC#C.CC.CC.CC(C)(C)OC(=O)NCCCCl.Cc1ccc(Br)cc1
InChIInChI=1S/C8H16ClNO2.C7H7Br.2C2H6.C2H2/c1-8(2,3)12-7(11)10-6-4-5-9;1-6-2-4-7(8)5-3-6;3*1-2/h4-6H2,1-3H3,(H,10,11);2-5H,1H3;2*1-2H3;1-2H
InChIKeyCIQMQMQPJSVJGJ-UHFFFAOYSA-N
MW450.89 g/mol
LogP7.20
Rot. Bonds3

About acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane

acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane (PubChem CID 143297338) has the molecular formula C21H37BrClNO2 and a molecular weight of 450.89 g/mol. Its IUPAC name is acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane.

Molecular Properties

Compound Nameacetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane
PubChem CID143297338
Molecular FormulaC21H37BrClNO2
Molecular Weight450.89 g/mol
Exact Mass449.17
IUPAC Nameacetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane
SMILESC#C.CC.CC.CC(C)(C)OC(=O)NCCCCl.Cc1ccc(Br)cc1
InChIInChI=1S/C8H16ClNO2.C7H7Br.2C2H6.C2H2/c1-8(2,3)12-7(11)10-6-4-5-9;1-6-2-4-7(8)5-3-6;3*1-2/h4-6H2,1-3H3,(H,10,11);2-5H,1H3;2*1-2H3;1-2H
InChIKeyCIQMQMQPJSVJGJ-UHFFFAOYSA-N
XLogP7.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
CID 164863853
tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
CID 91372126
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate
CID 68563528
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate
CID 103781079

Frequently Asked Questions

What is the IUPAC name of acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane?
The IUPAC name of acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane (CID 143297338) is acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane.
What is the SMILES notation for acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane?
The canonical SMILES for acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane is C#C.CC.CC.CC(C)(C)OC(=O)NCCCCl.Cc1ccc(Br)cc1.
What is the InChIKey of acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane?
The InChIKey is CIQMQMQPJSVJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2.C7H7Br.2C2H6.C2H2/c1-8(2,3)12-7(11)10-6-4-5-9;1-6-2-4-7(8)5-3-6;3*1-2/h4-6H2,1-3H3,(H,10,11);2-5H,1H3;2*1-2H3;1-2H.
What are the key properties of acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane?
acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane has a molecular weight of 450.89 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-bromo-4-methylbenzene;tert-butyl N-(3-chloropropyl)carbamate;ethane is sourced from PubChem (CID 143297338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).