4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine

C19H31NO — CID 65089478

IUPAC4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine
SMILESCOCc1ccccc1NC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C19H31NO/c1-19(2,3)16-9-7-10-17(13-12-16)20-18-11-6-5-8-15(18)14-21-4/h5-6,8,11,16-17,20H,7,9-10,12-14H2,1-4H3
InChIKeyDJHZSOBVWKZTQW-UHFFFAOYSA-N
MW289.46 g/mol
LogP5.24
Rot. Bonds4

About 4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine

4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine (PubChem CID 65089478) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine
PubChem CID65089478
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine
SMILESCOCc1ccccc1NC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C19H31NO/c1-19(2,3)16-9-7-10-17(13-12-16)20-18-11-6-5-8-15(18)14-21-4/h5-6,8,11,16-17,20H,7,9-10,12-14H2,1-4H3
InChIKeyDJHZSOBVWKZTQW-UHFFFAOYSA-N
XLogP5.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine (CID 65089478) is 4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine is COCc1ccccc1NC1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine?
The InChIKey is DJHZSOBVWKZTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-19(2,3)16-9-7-10-17(13-12-16)20-18-11-6-5-8-15(18)14-21-4/h5-6,8,11,16-17,20H,7,9-10,12-14H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine?
4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine has a molecular weight of 289.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine is sourced from PubChem (CID 65089478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).