3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine

C17H27NO — CID 64733003

IUPAC3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine
SMILESCCCOc1ccc(C2(N)CCC(C)C(C)C2)cc1
InChIInChI=1S/C17H27NO/c1-4-11-19-16-7-5-15(6-8-16)17(18)10-9-13(2)14(3)12-17/h5-8,13-14H,4,9-12,18H2,1-3H3
InChIKeyBPWGVTLVIFXAMS-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.09
Rot. Bonds4

About 3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine

3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine (PubChem CID 64733003) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine
PubChem CID64733003
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine
SMILESCCCOc1ccc(C2(N)CCC(C)C(C)C2)cc1
InChIInChI=1S/C17H27NO/c1-4-11-19-16-7-5-15(6-8-16)17(18)10-9-13(2)14(3)12-17/h5-8,13-14H,4,9-12,18H2,1-3H3
InChIKeyBPWGVTLVIFXAMS-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine?
The IUPAC name of 3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine (CID 64733003) is 3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine.
What is the SMILES notation for 3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine?
The canonical SMILES for 3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine is CCCOc1ccc(C2(N)CCC(C)C(C)C2)cc1.
What is the InChIKey of 3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine?
The InChIKey is BPWGVTLVIFXAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-11-19-16-7-5-15(6-8-16)17(18)10-9-13(2)14(3)12-17/h5-8,13-14H,4,9-12,18H2,1-3H3.
What are the key properties of 3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine?
3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-amine is sourced from PubChem (CID 64733003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).