4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde

C25H33ClN2O — CID 143553065

IUPAC4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde
SMILESC=O.CC1CCC(c2ccccc2)=C2CCN(C)CC21.CNc1ccc(Cl)cc1
InChIInChI=1S/C17H23N.C7H8ClN.CH2O/c1-13-8-9-15(14-6-4-3-5-7-14)16-10-11-18(2)12-17(13)16;1-9-7-4-2-6(8)3-5-7;1-2/h3-7,13,17H,8-12H2,1-2H3;2-5,9H,1H3;1H2
InChIKeyRMWHGDARNGQYSD-UHFFFAOYSA-N
MW413.01 g/mol
LogP6.02
Rot. Bonds2

About 4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde

4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde (PubChem CID 143553065) has the molecular formula C25H33ClN2O and a molecular weight of 413.01 g/mol. Its IUPAC name is 4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde.

Molecular Properties

Compound Name4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde
PubChem CID143553065
Molecular FormulaC25H33ClN2O
Molecular Weight413.01 g/mol
Exact Mass412.23
IUPAC Name4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde
SMILESC=O.CC1CCC(c2ccccc2)=C2CCN(C)CC21.CNc1ccc(Cl)cc1
InChIInChI=1S/C17H23N.C7H8ClN.CH2O/c1-13-8-9-15(14-6-4-3-5-7-14)16-10-11-18(2)12-17(13)16;1-9-7-4-2-6(8)3-5-7;1-2/h3-7,13,17H,8-12H2,1-2H3;2-5,9H,1H3;1H2
InChIKeyRMWHGDARNGQYSD-UHFFFAOYSA-N
XLogP6.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde?
The IUPAC name of 4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde (CID 143553065) is 4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde.
What is the SMILES notation for 4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde?
The canonical SMILES for 4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde is C=O.CC1CCC(c2ccccc2)=C2CCN(C)CC21.CNc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde?
The InChIKey is RMWHGDARNGQYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N.C7H8ClN.CH2O/c1-13-8-9-15(14-6-4-3-5-7-14)16-10-11-18(2)12-17(13)16;1-9-7-4-2-6(8)3-5-7;1-2/h3-7,13,17H,8-12H2,1-2H3;2-5,9H,1H3;1H2.
What are the key properties of 4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde?
4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde has a molecular weight of 413.01 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methylaniline;2,8-dimethyl-5-phenyl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline;formaldehyde is sourced from PubChem (CID 143553065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).