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

C18H27NO — CID 115400669

IUPAC(1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCCOc1cccc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)c1
InChIInChI=1S/C18H27NO/c1-5-20-15-8-6-7-14(11-15)19-16-17(2,3)13-9-10-18(16,4)12-13/h6-8,11,13,16,19H,5,9-10,12H2,1-4H3/t13-,16?,18+/m0/s1
InChIKeyGPMJWWHLCMHERN-HDUJFRAXSA-N
MW273.42 g/mol
LogP4.71
Rot. Bonds4

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

(1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400669) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400669
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCCOc1cccc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)c1
InChIInChI=1S/C18H27NO/c1-5-20-15-8-6-7-14(11-15)19-16-17(2,3)13-9-10-18(16,4)12-13/h6-8,11,13,16,19H,5,9-10,12H2,1-4H3/t13-,16?,18+/m0/s1
InChIKeyGPMJWWHLCMHERN-HDUJFRAXSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4S)-N-[3-(difluoromethoxy)phenyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400528
(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302678
3-ethoxy-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998847
N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82857919
N-(3-ethoxyphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894794
N-(3-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 60934608
N-(3-ethoxyphenyl)-1-propylpiperidin-4-amine
CID 54864978
3-ethoxy-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 64755472
3-ethoxy-N-(3-ethoxyphenyl)spiro[3.3]heptan-1-amine
CID 65294372
(1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400420
N-(3-ethoxyphenyl)hydroxylamine
CID 13347158
N-[[1-(3-ethoxyphenoxy)cyclopropyl]methyl]cyclopropanamine
CID 114199529

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400669) is (1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CCOc1cccc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)c1.
What is the InChIKey of (1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is GPMJWWHLCMHERN-HDUJFRAXSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-20-15-8-6-7-14(11-15)19-16-17(2,3)13-9-10-18(16,4)12-13/h6-8,11,13,16,19H,5,9-10,12H2,1-4H3/t13-,16?,18+/m0/s1.
What are the key properties of (1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(3-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 273.42 g/mol, XLogP of 4.71, 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-ethoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).