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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Related Compounds

5-ethyl-7-[(3Z)-8-fluoro-5-methylcycloocta-1,3,7-trien-1-yl]oxyheptan-1-amine
CID 173763353
(4-Methoxycyclohex-3-en-1-yl)methanamine
CID 53231493
5-[6-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-methylpentan-1-amine
CID 57057151
3-Cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine
CID 69136576
5-(6-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride
CID 69144235
2-(7-Methoxy-8,8a-dihydronaphthalen-1-yl)ethanamine
CID 89509531
3-Ethyl-3-(4-ethylhept-5-enoxy)hexan-1-amine
CID 91178045
4-(5,6-dimethyl-4H-pyran-2-yl)oct-7-en-1-amine
CID 123241681
2-(7-Methoxy-3,4,8,8a-tetrahydronaphthalen-1-yl)ethanamine
CID 123461500
4-(6-methyl-4H-pyran-2-yl)oct-7-en-1-amine
CID 123815021
(5Z,7E)-8-(cyclooctylmethoxy)deca-5,7-dien-1-amine
CID 130373110
3-[5-(Cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine
CID 130373131

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).