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

C17H30ClN — CID 66778817

IUPACazane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
SMILESCCCCCCCCc1c(CCl)ccc(C)c1C.N
InChIInChI=1S/C17H27Cl.H3N/c1-4-5-6-7-8-9-10-17-15(3)14(2)11-12-16(17)13-18;/h11-12H,4-10,13H2,1-3H3;1H3
InChIKeyYAWQWEYVYRWBPE-UHFFFAOYSA-N
MW283.89 g/mol
LogP6.11
Rot. Bonds8

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

azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene (PubChem CID 66778817) has the molecular formula C17H30ClN and a molecular weight of 283.89 g/mol. Its IUPAC name is azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene.

Molecular Properties

Compound Nameazane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
PubChem CID66778817
Molecular FormulaC17H30ClN
Molecular Weight283.89 g/mol
Exact Mass283.21
IUPAC Nameazane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
SMILESCCCCCCCCc1c(CCl)ccc(C)c1C.N
InChIInChI=1S/C17H27Cl.H3N/c1-4-5-6-7-8-9-10-17-15(3)14(2)11-12-16(17)13-18;/h11-12H,4-10,13H2,1-3H3;1H3
InChIKeyYAWQWEYVYRWBPE-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

1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene
CID 87573745
azane;(3,4-dimethyl-2-octylphenyl)methanol
CID 67252247
1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene
CID 70008844
azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
CID 67829862
azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate
CID 70302421
1-bromo-3,4-dimethyl-2-octylbenzene
CID 174984936
2,3-dimethyl-6-octylphenol
CID 141122420
azane;1-(chloromethyl)-3,4-dimethyl-2-prop-2-enylbenzene
CID 68825933
4-(chloromethyl)-1-dodecyl-2-methylbenzene
CID 102093767
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
2,4-dimethyl-3-pentylaniline
CID 68571869

Frequently Asked Questions

What is the IUPAC name of azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene?
The IUPAC name of azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene (CID 66778817) is azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene.
What is the SMILES notation for azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene?
The canonical SMILES for azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene is CCCCCCCCc1c(CCl)ccc(C)c1C.N.
What is the InChIKey of azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene?
The InChIKey is YAWQWEYVYRWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl.H3N/c1-4-5-6-7-8-9-10-17-15(3)14(2)11-12-16(17)13-18;/h11-12H,4-10,13H2,1-3H3;1H3.
What are the key properties of azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene?
azane;1-(chloromethyl)-3,4-dimethyl-2-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)-3,4-dimethyl-2-octylbenzene is sourced from PubChem (CID 66778817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).