5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine

C16H24ClN — CID 58587113

IUPAC5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
SMILESC=C(C)C1C/C(=N\C)C2=CCCC(CCl)C2(C)C1
InChIInChI=1S/C16H24ClN/c1-11(2)12-8-15(18-4)14-7-5-6-13(10-17)16(14,3)9-12/h7,12-13H,1,5-6,8-10H2,2-4H3/b18-15+
InChIKeyYKMQIJBSYBZVFK-OBGWFSINSA-N
MW265.83 g/mol
LogP4.62
Rot. Bonds2

About 5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine

5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine (PubChem CID 58587113) has the molecular formula C16H24ClN and a molecular weight of 265.83 g/mol. Its IUPAC name is 5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine.

Molecular Properties

Compound Name5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
PubChem CID58587113
Molecular FormulaC16H24ClN
Molecular Weight265.83 g/mol
Exact Mass265.16
IUPAC Name5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
SMILESC=C(C)C1C/C(=N\C)C2=CCCC(CCl)C2(C)C1
InChIInChI=1S/C16H24ClN/c1-11(2)12-8-15(18-4)14-7-5-6-13(10-17)16(14,3)9-12/h7,12-13H,1,5-6,8-10H2,2-4H3/b18-15+
InChIKeyYKMQIJBSYBZVFK-OBGWFSINSA-N
XLogP4.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.83
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(Chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587093
(NZ)-N-[5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-ylidene]hydroxylamine
CID 58587107
N,4a,5-trimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587127

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The IUPAC name of 5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine (CID 58587113) is 5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine.
What is the SMILES notation for 5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The canonical SMILES for 5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine is C=C(C)C1C/C(=N\C)C2=CCCC(CCl)C2(C)C1.
What is the InChIKey of 5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The InChIKey is YKMQIJBSYBZVFK-OBGWFSINSA-N. The full InChI is InChI=1S/C16H24ClN/c1-11(2)12-8-15(18-4)14-7-5-6-13(10-17)16(14,3)9-12/h7,12-13H,1,5-6,8-10H2,2-4H3/b18-15+.
What are the key properties of 5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine has a molecular weight of 265.83 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine is sourced from PubChem (CID 58587113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).