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

C18H27NO — CID 115400465

IUPAC(1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOCc1cccc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)c1
InChIInChI=1S/C18H27NO/c1-17(2)14-8-9-18(3,11-14)16(17)19-15-7-5-6-13(10-15)12-20-4/h5-7,10,14,16,19H,8-9,11-12H2,1-4H3/t14-,16?,18+/m0/s1
InChIKeyNWNUESVGSGRODX-GVVCSIHDSA-N
MW273.42 g/mol
LogP4.46
Rot. Bonds4

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

(1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400465) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400465
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOCc1cccc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)c1
InChIInChI=1S/C18H27NO/c1-17(2)14-8-9-18(3,11-14)16(17)19-15-7-5-6-13(10-15)12-20-4/h5-7,10,14,16,19H,8-9,11-12H2,1-4H3/t14-,16?,18+/m0/s1
InChIKeyNWNUESVGSGRODX-GVVCSIHDSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400465) is (1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is COCc1cccc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)c1.
What is the InChIKey of (1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is NWNUESVGSGRODX-GVVCSIHDSA-N. The full InChI is InChI=1S/C18H27NO/c1-17(2)14-8-9-18(3,11-14)16(17)19-15-7-5-6-13(10-15)12-20-4/h5-7,10,14,16,19H,8-9,11-12H2,1-4H3/t14-,16?,18+/m0/s1.
What are the key properties of (1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 273.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[3-(methoxymethyl)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).