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

C18H27NO2 — CID 115400254

IUPAC(1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOc1ccc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)c(OC)c1
InChIInChI=1S/C18H27NO2/c1-17(2)12-8-9-18(3,11-12)16(17)19-14-7-6-13(20-4)10-15(14)21-5/h6-7,10,12,16,19H,8-9,11H2,1-5H3/t12-,16?,18+/m0/s1
InChIKeyHDHWJDAJNXCQJK-GPYKOTTCSA-N
MW289.42 g/mol
LogP4.33
Rot. Bonds4

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

(1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400254) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400254
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOc1ccc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)c(OC)c1
InChIInChI=1S/C18H27NO2/c1-17(2)12-8-9-18(3,11-12)16(17)19-14-7-6-13(20-4)10-15(14)21-5/h6-7,10,12,16,19H,8-9,11H2,1-5H3/t12-,16?,18+/m0/s1
InChIKeyHDHWJDAJNXCQJK-GPYKOTTCSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile
CID 81296364
(1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400265
N-(2,4-dimethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63418869
(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400922
(1R,4S)-N-(3,5-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400287
(1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400465
(1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400669
3-bromo-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyridin-4-amine
CID 113452035
N-(2,4-dimethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106657987
N-(2,4-dimethoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79901606
N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine
CID 102670987
N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 107572143

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400254) is (1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is COc1ccc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)c(OC)c1.
What is the InChIKey of (1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is HDHWJDAJNXCQJK-GPYKOTTCSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2)12-8-9-18(3,11-12)16(17)19-14-7-6-13(20-4)10-15(14)21-5/h6-7,10,12,16,19H,8-9,11H2,1-5H3/t12-,16?,18+/m0/s1.
What are the key properties of (1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 289.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(2,4-dimethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).