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

C17H27NO3 — CID 107386145

IUPACN-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
SMILESCCCCOc1ccc(CNCC2COC(C)(C)O2)cc1
InChIInChI=1S/C17H27NO3/c1-4-5-10-19-15-8-6-14(7-9-15)11-18-12-16-13-20-17(2,3)21-16/h6-9,16,18H,4-5,10-13H2,1-3H3
InChIKeyZQQQWCRORIZTKG-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.11
Rot. Bonds8

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

N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine (PubChem CID 107386145) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
PubChem CID107386145
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
SMILESCCCCOc1ccc(CNCC2COC(C)(C)O2)cc1
InChIInChI=1S/C17H27NO3/c1-4-5-10-19-15-8-6-14(7-9-15)11-18-12-16-13-20-17(2,3)21-16/h6-9,16,18H,4-5,10-13H2,1-3H3
InChIKeyZQQQWCRORIZTKG-UHFFFAOYSA-N
XLogP3.11
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine (CID 107386145) is N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine is CCCCOc1ccc(CNCC2COC(C)(C)O2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
The InChIKey is ZQQQWCRORIZTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-5-10-19-15-8-6-14(7-9-15)11-18-12-16-13-20-17(2,3)21-16/h6-9,16,18H,4-5,10-13H2,1-3H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine?
N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine has a molecular weight of 293.41 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine is sourced from PubChem (CID 107386145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).