N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane

C20H31NO — CID 159779840

IUPACN-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane
SMILESC.CC(ON(C)C(c1ccccc1)C(C)C)C1=CCCC=C1
InChIInChI=1S/C19H27NO.CH4/c1-15(2)19(18-13-9-6-10-14-18)20(4)21-16(3)17-11-7-5-8-12-17;/h6-7,9-16,19H,5,8H2,1-4H3;1H4
InChIKeyNHFFOGPINUAHHF-UHFFFAOYSA-N
MW301.47 g/mol
LogP5.55
Rot. Bonds6

About N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane

N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane (PubChem CID 159779840) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane.

Molecular Properties

Compound NameN-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane
PubChem CID159779840
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC NameN-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane
SMILESC.CC(ON(C)C(c1ccccc1)C(C)C)C1=CCCC=C1
InChIInChI=1S/C19H27NO.CH4/c1-15(2)19(18-13-9-6-10-14-18)20(4)21-16(3)17-11-7-5-8-12-17;/h6-7,9-16,19H,5,8H2,1-4H3;1H4
InChIKeyNHFFOGPINUAHHF-UHFFFAOYSA-N
XLogP5.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyclohexa-1,5-dien-1-yl-1-phenylpropan-1-ol
CID 165151813
N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane
CID 158401732
1-cyclohexa-1,5-dien-1-ylpropylbenzene;ethane
CID 156726896
2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane
CID 142964914
2-(3-methylbutan-2-yl)cyclohexa-1,3-diene
CID 143730073
N-[cyclopenta-1,4-dien-1-yl(phenyl)methyl]-N-ethylethanamine
CID 19033357
1-[[cyclohexa-1,5-dien-1-yl(phenyl)methoxy]methyl]-4-ethylbenzene
CID 142914167
3-[benzyl(methyl)amino]-1-cyclohexa-1,5-dien-1-ylpropan-1-ol
CID 143394771
(1R)-1-cyclohexa-1,5-dien-1-ylethanol
CID 101132775
1-cyclohexa-1,5-dien-1-yl-N,N-dimethyl-1-pyridin-4-ylmethanamine
CID 173147287
[1-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-3-methylazetidin-3-yl]methanamine
CID 143050381
2-methyl-2-[methyl-(2-methyl-1-phenylpropyl)amino]propan-1-ol
CID 20583634

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane?
The IUPAC name of N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane (CID 159779840) is N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane.
What is the SMILES notation for N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane?
The canonical SMILES for N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane is C.CC(ON(C)C(c1ccccc1)C(C)C)C1=CCCC=C1.
What is the InChIKey of N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane?
The InChIKey is NHFFOGPINUAHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.CH4/c1-15(2)19(18-13-9-6-10-14-18)20(4)21-16(3)17-11-7-5-8-12-17;/h6-7,9-16,19H,5,8H2,1-4H3;1H4.
What are the key properties of N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane?
N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane has a molecular weight of 301.47 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexa-1,5-dien-1-ylethoxy)-N,2-dimethyl-1-phenylpropan-1-amine;methane is sourced from PubChem (CID 159779840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).