[4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine

C27H35NO2 — CID 142705312

IUPAC[4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCCCCc1ccc(OC2(Oc3ccc(CCCC)cc3)C=CC(CN)=CC2)cc1
InChIInChI=1S/C27H35NO2/c1-3-5-7-22-9-13-25(14-10-22)29-27(19-17-24(21-28)18-20-27)30-26-15-11-23(12-16-26)8-6-4-2/h9-19H,3-8,20-21,28H2,1-2H3
InChIKeyREWNJLQPMQSJDB-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.37
Rot. Bonds11

About [4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine

[4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine (PubChem CID 142705312) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is [4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine
PubChem CID142705312
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name[4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCCCCc1ccc(OC2(Oc3ccc(CCCC)cc3)C=CC(CN)=CC2)cc1
InChIInChI=1S/C27H35NO2/c1-3-5-7-22-9-13-25(14-10-22)29-27(19-17-24(21-28)18-20-27)30-26-15-11-23(12-16-26)8-6-4-2/h9-19H,3-8,20-21,28H2,1-2H3
InChIKeyREWNJLQPMQSJDB-UHFFFAOYSA-N
XLogP6.37
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

O-(4-butylphenyl)hydroxylamine
CID 176620577
3-(4-butylphenoxy)-2-methylpropan-1-amine
CID 115492916
1-butyl-4-nonylbenzene
CID 59545302
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
butyl (4-decylphenyl) carbonate
CID 118690266
[4-[(4-butylphenoxy)methyl]-3-methylphenyl]methanamine
CID 114479426
methyl 1-(4-butylphenoxy)cyclopentane-1-carboxylate
CID 143039549
(4-decylphenyl) heptyl carbonate
CID 118690290
2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
[3-[(4-butylphenoxy)methyl]furan-2-yl]methanamine
CID 115493291

Frequently Asked Questions

What is the IUPAC name of [4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine?
The IUPAC name of [4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine (CID 142705312) is [4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine.
What is the SMILES notation for [4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine?
The canonical SMILES for [4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine is CCCCc1ccc(OC2(Oc3ccc(CCCC)cc3)C=CC(CN)=CC2)cc1.
What is the InChIKey of [4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine?
The InChIKey is REWNJLQPMQSJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-3-5-7-22-9-13-25(14-10-22)29-27(19-17-24(21-28)18-20-27)30-26-15-11-23(12-16-26)8-6-4-2/h9-19H,3-8,20-21,28H2,1-2H3.
What are the key properties of [4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine?
[4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine has a molecular weight of 405.58 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(4-butylphenoxy)cyclohexa-1,5-dien-1-yl]methanamine is sourced from PubChem (CID 142705312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).