N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine

C18H29NO2 — CID 76946730

IUPACN-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
SMILESCC=Cc1ccc(OCCNCCC(C)(C)C)c(OC)c1
InChIInChI=1S/C18H29NO2/c1-6-7-15-8-9-16(17(14-15)20-5)21-13-12-19-11-10-18(2,3)4/h6-9,14,19H,10-13H2,1-5H3
InChIKeyBBHYVNWRCJRGDH-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.13
Rot. Bonds8

About N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine

N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine (PubChem CID 76946730) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
PubChem CID76946730
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
SMILESCC=Cc1ccc(OCCNCCC(C)(C)C)c(OC)c1
InChIInChI=1S/C18H29NO2/c1-6-7-15-8-9-16(17(14-15)20-5)21-13-12-19-11-10-18(2,3)4/h6-9,14,19H,10-13H2,1-5H3
InChIKeyBBHYVNWRCJRGDH-UHFFFAOYSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3-methylbutan-1-amine
CID 76946866
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]aniline
CID 76946846
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanamine
CID 62582661
N-[3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl]butan-2-amine
CID 20833711
N-[3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl]cyclopentanamine
CID 20833717
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 888309
4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid
CID 11144502
(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 11236443
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 79403943
1-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
CID 2285613
1-[4-(4-fluorophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
CID 2292081
N-[2-[2-(2-methoxy-4-prop-1-enylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2936136

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine (CID 76946730) is N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine is CC=Cc1ccc(OCCNCCC(C)(C)C)c(OC)c1.
What is the InChIKey of N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is BBHYVNWRCJRGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-6-7-15-8-9-16(17(14-15)20-5)21-13-12-19-11-10-18(2,3)4/h6-9,14,19H,10-13H2,1-5H3.
What are the key properties of N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 76946730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).