N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine

C18H29NO2 — CID 62805613

IUPACN-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(CC(C)C)cc1)C1COCCO1
InChIInChI=1S/C18H29NO2/c1-4-9-19-18(17-13-20-10-11-21-17)16-7-5-15(6-8-16)12-14(2)3/h5-8,14,17-19H,4,9-13H2,1-3H3
InChIKeyZCINVQVDEGXIMD-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.34
Rot. Bonds7

About N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine

N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine (PubChem CID 62805613) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
PubChem CID62805613
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(CC(C)C)cc1)C1COCCO1
InChIInChI=1S/C18H29NO2/c1-4-9-19-18(17-13-20-10-11-21-17)16-7-5-15(6-8-16)12-14(2)3/h5-8,14,17-19H,4,9-13H2,1-3H3
InChIKeyZCINVQVDEGXIMD-UHFFFAOYSA-N
XLogP3.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1,4-dioxan-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 65352691
N-[(2-methyloxolan-3-yl)-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 79755119
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 79747032
N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
CID 62805438
N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
[1,4-dioxan-2-yl-(4-propylphenyl)methyl]hydrazine
CID 105303764
N-[(4-chlorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 62798500
1-(4-butan-2-ylphenyl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 62800261
N-[(2,6-difluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352954
N-[1,4-dioxan-2-yl(quinolin-7-yl)methyl]propan-1-amine
CID 114286917
N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 61024592
N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 115867535

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine (CID 62805613) is N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine is CCCNC(c1ccc(CC(C)C)cc1)C1COCCO1.
What is the InChIKey of N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine?
The InChIKey is ZCINVQVDEGXIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-9-19-18(17-13-20-10-11-21-17)16-7-5-15(6-8-16)12-14(2)3/h5-8,14,17-19H,4,9-13H2,1-3H3.
What are the key properties of N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine?
N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 62805613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).