N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine

C17H27NO — CID 65084084

IUPACN-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine
SMILESCOCc1ccccc1NC1CCCC(C)(C)CC1
InChIInChI=1S/C17H27NO/c1-17(2)11-6-8-15(10-12-17)18-16-9-5-4-7-14(16)13-19-3/h4-5,7,9,15,18H,6,8,10-13H2,1-3H3
InChIKeyBIQZSJWIXJBTHZ-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.60
Rot. Bonds4

About N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine

N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine (PubChem CID 65084084) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine
PubChem CID65084084
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine
SMILESCOCc1ccccc1NC1CCCC(C)(C)CC1
InChIInChI=1S/C17H27NO/c1-17(2)11-6-8-15(10-12-17)18-16-9-5-4-7-14(16)13-19-3/h4-5,7,9,15,18H,6,8,10-13H2,1-3H3
InChIKeyBIQZSJWIXJBTHZ-UHFFFAOYSA-N
XLogP4.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine?
The IUPAC name of N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine (CID 65084084) is N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine.
What is the SMILES notation for N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine?
The canonical SMILES for N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine is COCc1ccccc1NC1CCCC(C)(C)CC1.
What is the InChIKey of N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine?
The InChIKey is BIQZSJWIXJBTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-17(2)11-6-8-15(10-12-17)18-16-9-5-4-7-14(16)13-19-3/h4-5,7,9,15,18H,6,8,10-13H2,1-3H3.
What are the key properties of N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine?
N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methoxymethyl)phenyl]-4,4-dimethylcycloheptan-1-amine is sourced from PubChem (CID 65084084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).