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

C15H22ClN — CID 58587093

IUPAC5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
SMILES[H]/N=C1\CC(C(=C)C)CC2(C)C1=CCCC2CCl
InChIInChI=1S/C15H22ClN/c1-10(2)11-7-14(17)13-6-4-5-12(9-16)15(13,3)8-11/h6,11-12,17H,1,4-5,7-9H2,2-3H3/b17-14+
InChIKeySJYDUWQZWVWYBV-SAPNQHFASA-N
MW251.80 g/mol
LogP4.57
Rot. Bonds2

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

5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine (PubChem CID 58587093) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is 5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine.

Molecular Properties

Compound Name5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
PubChem CID58587093
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC Name5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
SMILES[H]/N=C1\CC(C(=C)C)CC2(C)C1=CCCC2CCl
InChIInChI=1S/C15H22ClN/c1-10(2)11-7-14(17)13-6-4-5-12(9-16)15(13,3)8-11/h6,11-12,17H,1,4-5,7-9H2,2-3H3/b17-14+
InChIKeySJYDUWQZWVWYBV-SAPNQHFASA-N
XLogP4.57
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 54.57
H-Bond Donors ≤ 51
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

3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587061
(NZ)-N-[5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-ylidene]hydroxylamine
CID 58587107
5-(chloromethyl)-N,4a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587113
3-(Cyclohexen-1-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587129
4a,5-Dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587135
4a,5-Dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587147
(4aR)-4a-methyl-5,6-di(propan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-imine
CID 117613140
(4aR)-4a,5,6-trimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-imine
CID 117615005
(4aR)-4a,5,6-trimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-imine
CID 117615103
3-(1-Chloroethyl)-5,6-dimethylhept-2-en-4-imine
CID 123632512
(5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine
CID 134177812
(Z,5R)-5-chloro-6-cyclohexylhept-3-en-2-imine
CID 169844293

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The IUPAC name of 5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine (CID 58587093) is 5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine.
What is the SMILES notation for 5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The canonical SMILES for 5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine is [H]/N=C1\CC(C(=C)C)CC2(C)C1=CCCC2CCl.
What is the InChIKey of 5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
The InChIKey is SJYDUWQZWVWYBV-SAPNQHFASA-N. The full InChI is InChI=1S/C15H22ClN/c1-10(2)11-7-14(17)13-6-4-5-12(9-16)15(13,3)8-11/h6,11-12,17H,1,4-5,7-9H2,2-3H3/b17-14+.
What are the key properties of 5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine?
5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine has a molecular weight of 251.80 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine is sourced from PubChem (CID 58587093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).