azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene

C17H30ClN — CID 67829862

IUPACazane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
SMILESCCCCCCCCc1ccc(CCl)c(C)c1C.N
InChIInChI=1S/C17H27Cl.H3N/c1-4-5-6-7-8-9-10-16-11-12-17(13-18)15(3)14(16)2;/h11-12H,4-10,13H2,1-3H3;1H3
InChIKeyKJPFTFFDOZYUJV-UHFFFAOYSA-N
MW283.89 g/mol
LogP6.11
Rot. Bonds8

About azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene

azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene (PubChem CID 67829862) has the molecular formula C17H30ClN and a molecular weight of 283.89 g/mol. Its IUPAC name is azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene.

Molecular Properties

Compound Nameazane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
PubChem CID67829862
Molecular FormulaC17H30ClN
Molecular Weight283.89 g/mol
Exact Mass283.21
IUPAC Nameazane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
SMILESCCCCCCCCc1ccc(CCl)c(C)c1C.N
InChIInChI=1S/C17H27Cl.H3N/c1-4-5-6-7-8-9-10-16-11-12-17(13-18)15(3)14(16)2;/h11-12H,4-10,13H2,1-3H3;1H3
InChIKeyKJPFTFFDOZYUJV-UHFFFAOYSA-N
XLogP6.11
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.89
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene
CID 87573745
azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
CID 66778817
1-(chloromethyl)-2-decylbenzene
CID 14385709
1,4-bis(chloromethyl)-2,5-didodecylbenzene
CID 71381372
azane;1-(chloromethyl)-4-ethyl-2,3-dimethylbenzene
CID 66619297
N-bromo-4-hexadecyl-N,2,3-trimethylaniline
CID 175387545
4-(chloromethyl)-1-dodecyl-2-methylbenzene
CID 102093767
azane;1-decyl-2,3-dimethylbenzene;hydrate
CID 174675361
1,4-bis(chloromethyl)-2-pentylbenzene
CID 69328876
2,4-dihexyl-3-methylaniline
CID 174875923
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687

Frequently Asked Questions

What is the IUPAC name of azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene?
The IUPAC name of azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene (CID 67829862) is azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene.
What is the SMILES notation for azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene?
The canonical SMILES for azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene is CCCCCCCCc1ccc(CCl)c(C)c1C.N.
What is the InChIKey of azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene?
The InChIKey is KJPFTFFDOZYUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl.H3N/c1-4-5-6-7-8-9-10-16-11-12-17(13-18)15(3)14(16)2;/h11-12H,4-10,13H2,1-3H3;1H3.
What are the key properties of azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene?
azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene has a molecular weight of 283.89 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene is sourced from PubChem (CID 67829862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).