4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine

C19H31NO — CID 65083302

IUPAC4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine
SMILESCCC1CCCC(Nc2ccc(OC(C)C)cc2C)CC1
InChIInChI=1S/C19H31NO/c1-5-16-7-6-8-17(10-9-16)20-19-12-11-18(13-15(19)4)21-14(2)3/h11-14,16-17,20H,5-10H2,1-4H3
InChIKeyIXFKUPUABMEWAW-UHFFFAOYSA-N
MW289.46 g/mol
LogP5.55
Rot. Bonds5

About 4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine

4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine (PubChem CID 65083302) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine
PubChem CID65083302
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine
SMILESCCC1CCCC(Nc2ccc(OC(C)C)cc2C)CC1
InChIInChI=1S/C19H31NO/c1-5-16-7-6-8-17(10-9-16)20-19-12-11-18(13-15(19)4)21-14(2)3/h11-14,16-17,20H,5-10H2,1-4H3
InChIKeyIXFKUPUABMEWAW-UHFFFAOYSA-N
XLogP5.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine?
The IUPAC name of 4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine (CID 65083302) is 4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine.
What is the SMILES notation for 4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine?
The canonical SMILES for 4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine is CCC1CCCC(Nc2ccc(OC(C)C)cc2C)CC1.
What is the InChIKey of 4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine?
The InChIKey is IXFKUPUABMEWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-5-16-7-6-8-17(10-9-16)20-19-12-11-18(13-15(19)4)21-14(2)3/h11-14,16-17,20H,5-10H2,1-4H3.
What are the key properties of 4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine?
4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine has a molecular weight of 289.46 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine is sourced from PubChem (CID 65083302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).