N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine

C17H28N2O — CID 62136388

IUPACN-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine
SMILESCCCNCc1ccc(N(C)C2CCOCC2)cc1C
InChIInChI=1S/C17H28N2O/c1-4-9-18-13-15-5-6-17(12-14(15)2)19(3)16-7-10-20-11-8-16/h5-6,12,16,18H,4,7-11,13H2,1-3H3
InChIKeyJNTHBMUKSLZHFT-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.11
Rot. Bonds6

About N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine

N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine (PubChem CID 62136388) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine
PubChem CID62136388
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine
SMILESCCCNCc1ccc(N(C)C2CCOCC2)cc1C
InChIInChI=1S/C17H28N2O/c1-4-9-18-13-15-5-6-17(12-14(15)2)19(3)16-7-10-20-11-8-16/h5-6,12,16,18H,4,7-11,13H2,1-3H3
InChIKeyJNTHBMUKSLZHFT-UHFFFAOYSA-N
XLogP3.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.11
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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-methyl-N-propan-2-yl-4-(propylaminomethyl)aniline
CID 62134332
N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63713320
N-ethyl-3-methyl-N-phenyl-4-(propylaminomethyl)aniline
CID 63551327
5-chloro-N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847949
5-[methyl(oxan-4-yl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79590461
N-[4-[(2-methoxyethylamino)methyl]-3-methylphenyl]-N,2-dimethyloxolan-3-amine
CID 82731104
2-[3-methyl-N-propyl-4-(propylaminomethyl)anilino]ethanol
CID 62135723
N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine
CID 82730015
N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 43281753
N-methyl-N-[[2-methyl-5-(propylaminomethyl)furan-3-yl]methyl]oxolan-3-amine
CID 82754169
N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488923
N-methyl-N-(oxan-4-yl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106969389

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine?
The IUPAC name of N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine (CID 62136388) is N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine.
What is the SMILES notation for N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine?
The canonical SMILES for N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine is CCCNCc1ccc(N(C)C2CCOCC2)cc1C.
What is the InChIKey of N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine?
The InChIKey is JNTHBMUKSLZHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-9-18-13-15-5-6-17(12-14(15)2)19(3)16-7-10-20-11-8-16/h5-6,12,16,18H,4,7-11,13H2,1-3H3.
What are the key properties of N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine?
N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine has a molecular weight of 276.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-methyl-4-(propylaminomethyl)phenyl]oxan-4-amine is sourced from PubChem (CID 62136388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).