N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline

C18H30N2O — CID 63711399

IUPACN,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(C)CC2CCOCC2)c(C)c1
InChIInChI=1S/C18H30N2O/c1-4-9-19-13-17-5-6-18(15(2)12-17)20(3)14-16-7-10-21-11-8-16/h5-6,12,16,19H,4,7-11,13-14H2,1-3H3
InChIKeyAVBKURKYDYWRRH-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.36
Rot. Bonds7

About N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline

N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline (PubChem CID 63711399) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline.

Molecular Properties

Compound NameN,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline
PubChem CID63711399
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC NameN,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(C)CC2CCOCC2)c(C)c1
InChIInChI=1S/C18H30N2O/c1-4-9-19-13-17-5-6-18(15(2)12-17)20(3)14-16-7-10-21-11-8-16/h5-6,12,16,19H,4,7-11,13-14H2,1-3H3
InChIKeyAVBKURKYDYWRRH-UHFFFAOYSA-N
XLogP3.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N,2-dimethyl-4-(propylaminomethyl)aniline
CID 62119969
2-fluoro-N-methyl-N-(oxan-3-ylmethyl)-4-(propylaminomethyl)aniline
CID 63713646
4-(ethylaminomethyl)-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 63273977
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002
N-(furan-2-ylmethyl)-N,2-dimethyl-4-(propylaminomethyl)aniline
CID 62121867
2-[N,2-dimethyl-4-(propylaminomethyl)anilino]cyclohexan-1-ol
CID 102632987
N-[[3-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]furan-2-yl]methyl]propan-1-amine
CID 63707162
2-[N-ethyl-2-methyl-4-(propylaminomethyl)anilino]-N,N-dimethylacetamide
CID 62120859
N,2-dimethyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline
CID 55040116
N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine
CID 62121051
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(oxolan-2-ylmethyl)aniline
CID 63060808
N-(cyclobutylmethyl)-N-ethyl-4-[(2-methoxyethylamino)methyl]-2-methylaniline
CID 107399906

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline?
The IUPAC name of N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline (CID 63711399) is N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline.
What is the SMILES notation for N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline?
The canonical SMILES for N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline is CCCNCc1ccc(N(C)CC2CCOCC2)c(C)c1.
What is the InChIKey of N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline?
The InChIKey is AVBKURKYDYWRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-9-19-13-17-5-6-18(15(2)12-17)20(3)14-16-7-10-21-11-8-16/h5-6,12,16,19H,4,7-11,13-14H2,1-3H3.
What are the key properties of N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline?
N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline has a molecular weight of 290.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline is sourced from PubChem (CID 63711399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).