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

C13H25NO — CID 115400162

IUPAC(1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOCCNC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C13H25NO/c1-12(2)10-5-6-13(3,9-10)11(12)14-7-8-15-4/h10-11,14H,5-9H2,1-4H3/t10-,11?,13+/m0/s1
InChIKeyCTVKLLGOILDPHH-CCQDYZPNSA-N
MW211.35 g/mol
LogP2.44
Rot. Bonds4

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

(1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400162) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400162
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOCCNC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C13H25NO/c1-12(2)10-5-6-13(3,9-10)11(12)14-7-8-15-4/h10-11,14H,5-9H2,1-4H3/t10-,11?,13+/m0/s1
InChIKeyCTVKLLGOILDPHH-CCQDYZPNSA-N
XLogP2.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302658
(1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine
CID 113302687
methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
CID 115400634
(1R,4S)-N-(1-methoxypropan-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400260
N',N'-di(propan-2-yl)-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine
CID 115400247
(1R,4S)-1,3,3-trimethyl-N-[(4-methylcyclohexyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 115400799
N'-methyl-N'-propan-2-yl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propane-1,3-diamine
CID 106040859
4-methoxy-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol
CID 114210473
N-(2-tert-butylsulfonylethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 103902212
N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113473531
(1R,4S)-1,3,3-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine
CID 115400230
N,N-dimethyl-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanesulfonamide
CID 106335983

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400162) is (1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is COCCNC1C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of (1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is CTVKLLGOILDPHH-CCQDYZPNSA-N. The full InChI is InChI=1S/C13H25NO/c1-12(2)10-5-6-13(3,9-10)11(12)14-7-8-15-4/h10-11,14H,5-9H2,1-4H3/t10-,11?,13+/m0/s1.
What are the key properties of (1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 211.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).