(1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C16H21Cl2N — CID 115400265

IUPAC(1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2ccc(Cl)cc2Cl)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H21Cl2N/c1-15(2)10-6-7-16(3,9-10)14(15)19-13-5-4-11(17)8-12(13)18/h4-5,8,10,14,19H,6-7,9H2,1-3H3/t10-,14?,16+/m0/s1
InChIKeyMQDOTJORCUAIJI-KDLAOUEFSA-N
MW298.26 g/mol
LogP5.62
Rot. Bonds2

About (1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

(1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400265) has the molecular formula C16H21Cl2N and a molecular weight of 298.26 g/mol. Its IUPAC name is (1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400265
Molecular FormulaC16H21Cl2N
Molecular Weight298.26 g/mol
Exact Mass297.11
IUPAC Name(1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2ccc(Cl)cc2Cl)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H21Cl2N/c1-15(2)10-6-7-16(3,9-10)14(15)19-13-5-4-11(17)8-12(13)18/h4-5,8,10,14,19H,6-7,9H2,1-3H3/t10-,14?,16+/m0/s1
InChIKeyMQDOTJORCUAIJI-KDLAOUEFSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.26
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,4S)-1,7,7-Trimethyl-N-phenylbicyclo[2.2.1]heptan-2-aminium chloride
CID 16682066
N-(1,3,3-trimethylbicyclo[2.2.1]hept-2-yl)aniline
CID 64465031
(1r,2rs,4s)-1,3,3-trimethyl-N-phenylbicyclo [2.2.1]heptan-2-amine
CID 113302672
N-(2-chlorophenyl)-N'-[(1r,2r,4r)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]urea
CID 171390716
N-(2-chloro-4-fluorophenyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 43503236
N-(4-chloro-2-fluorophenyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 43716484
N-(4-chloro-3-fluorophenyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 43721413
N-(4-chloro-2-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 55199537
N-(3-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63422078
N-(3-chloro-2-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63422220
N-(5-chloro-2-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63423564
N-(2-chloro-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63425588

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400265) is (1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C(Nc2ccc(Cl)cc2Cl)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is MQDOTJORCUAIJI-KDLAOUEFSA-N. The full InChI is InChI=1S/C16H21Cl2N/c1-15(2)10-6-7-16(3,9-10)14(15)19-13-5-4-11(17)8-12(13)18/h4-5,8,10,14,19H,6-7,9H2,1-3H3/t10-,14?,16+/m0/s1.
What are the key properties of (1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 298.26 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).