3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine

C17H31NO — CID 130373101

IUPAC3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
SMILESCCCC(CCC)COC1=CC=C[C@@H](CCCN)C1
InChIInChI=1S/C17H31NO/c1-3-7-16(8-4-2)14-19-17-11-5-9-15(13-17)10-6-12-18/h5,9,11,15-16H,3-4,6-8,10,12-14,18H2,1-2H3/t15-/m0/s1
InChIKeyDUAOFJNWGKWHRA-HNNXBMFYSA-N
MW265.44 g/mol
LogP4.42
Rot. Bonds10

About 3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine

3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine (PubChem CID 130373101) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
PubChem CID130373101
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
SMILESCCCC(CCC)COC1=CC=C[C@@H](CCCN)C1
InChIInChI=1S/C17H31NO/c1-3-7-16(8-4-2)14-19-17-11-5-9-15(13-17)10-6-12-18/h5,9,11,15-16H,3-4,6-8,10,12-14,18H2,1-2H3/t15-/m0/s1
InChIKeyDUAOFJNWGKWHRA-HNNXBMFYSA-N
XLogP4.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The IUPAC name of 3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine (CID 130373101) is 3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine.
What is the SMILES notation for 3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The canonical SMILES for 3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine is CCCC(CCC)COC1=CC=C[C@@H](CCCN)C1.
What is the InChIKey of 3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The InChIKey is DUAOFJNWGKWHRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31NO/c1-3-7-16(8-4-2)14-19-17-11-5-9-15(13-17)10-6-12-18/h5,9,11,15-16H,3-4,6-8,10,12-14,18H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine has a molecular weight of 265.44 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine is sourced from PubChem (CID 130373101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).