1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine

C16H23NO3 — CID 107386623

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine
SMILESC=CCOc1ccc(CNCC2COC(C)(C)O2)cc1
InChIInChI=1S/C16H23NO3/c1-4-9-18-14-7-5-13(6-8-14)10-17-11-15-12-19-16(2,3)20-15/h4-8,15,17H,1,9-12H2,2-3H3
InChIKeyPCRJBVOVRCOXIK-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.49
Rot. Bonds7

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine

1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine (PubChem CID 107386623) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine
PubChem CID107386623
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine
SMILESC=CCOc1ccc(CNCC2COC(C)(C)O2)cc1
InChIInChI=1S/C16H23NO3/c1-4-9-18-14-7-5-13(6-8-14)10-17-11-15-12-19-16(2,3)20-15/h4-8,15,17H,1,9-12H2,2-3H3
InChIKeyPCRJBVOVRCOXIK-UHFFFAOYSA-N
XLogP2.49
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 107386145
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-propoxyphenyl)methyl]methanamine
CID 107386605
N-[(3-methyloxetan-3-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine
CID 78957179
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]methanamine
CID 107386627
1-(4-ethylmorpholin-2-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine
CID 115616594
N,N-dimethyl-1-[[(4-prop-2-enoxyphenyl)methylamino]methyl]cyclobutan-1-amine
CID 105414481
N-[(1-ethylcyclopropyl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine
CID 103735577
N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295418
2,2-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]cyclopentan-1-amine
CID 79860887
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]methanamine
CID 107386248
2,2-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 61167785
N-[(4-chlorothiophen-2-yl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 107386647

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine (CID 107386623) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine is C=CCOc1ccc(CNCC2COC(C)(C)O2)cc1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine?
The InChIKey is PCRJBVOVRCOXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-9-18-14-7-5-13(6-8-14)10-17-11-15-12-19-16(2,3)20-15/h4-8,15,17H,1,9-12H2,2-3H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine has a molecular weight of 277.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine is sourced from PubChem (CID 107386623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).