7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane

C14H26ClN — CID 170974364

IUPAC7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane
SMILESCC.CC.CC1=NC2CC(Cl)CCC2C=C1
InChIInChI=1S/C10H14ClN.2C2H6/c1-7-2-3-8-4-5-9(11)6-10(8)12-7;2*1-2/h2-3,8-10H,4-6H2,1H3;2*1-2H3
InChIKeyNSFAEKOYWDHXNF-UHFFFAOYSA-N
MW243.82 g/mol
LogP4.85
Rot. Bonds

About 7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane

7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane (PubChem CID 170974364) has the molecular formula C14H26ClN and a molecular weight of 243.82 g/mol. Its IUPAC name is 7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane.

Molecular Properties

Compound Name7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane
PubChem CID170974364
Molecular FormulaC14H26ClN
Molecular Weight243.82 g/mol
Exact Mass243.18
IUPAC Name7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane
SMILESCC.CC.CC1=NC2CC(Cl)CCC2C=C1
InChIInChI=1S/C10H14ClN.2C2H6/c1-7-2-3-8-4-5-9(11)6-10(8)12-7;2*1-2/h2-3,8-10H,4-6H2,1H3;2*1-2H3
InChIKeyNSFAEKOYWDHXNF-UHFFFAOYSA-N
XLogP4.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.82
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-Tert-butyl-7-chloro-2-(difluoromethyl)-4a,5,6,7,8,8a-hexahydroquinoline
CID 170974303
7-Chloro-2-(difluoromethyl)-4-propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline
CID 170974383
(4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline
CID 162398898
2-(4-Chlorocyclohex-2-en-1-yl)-6-methyl-2,3,4,5-tetrahydropyridine
CID 143619238
7-Chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 148003117

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane?
The IUPAC name of 7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane (CID 170974364) is 7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane.
What is the SMILES notation for 7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane?
The canonical SMILES for 7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane is CC.CC.CC1=NC2CC(Cl)CCC2C=C1.
What is the InChIKey of 7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane?
The InChIKey is NSFAEKOYWDHXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN.2C2H6/c1-7-2-3-8-4-5-9(11)6-10(8)12-7;2*1-2/h2-3,8-10H,4-6H2,1H3;2*1-2H3.
What are the key properties of 7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane?
7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane has a molecular weight of 243.82 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane is sourced from PubChem (CID 170974364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).