N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine

C17H28N2O — CID 62121051

IUPACN-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine
SMILESCc1cc(CNC(C)C)ccc1N(C)C1CCOCC1
InChIInChI=1S/C17H28N2O/c1-13(2)18-12-15-5-6-17(14(3)11-15)19(4)16-7-9-20-10-8-16/h5-6,11,13,16,18H,7-10,12H2,1-4H3
InChIKeyFJDYTQQLJLKFCO-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.11
Rot. Bonds5

About N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine

N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine (PubChem CID 62121051) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine
PubChem CID62121051
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine
SMILESCc1cc(CNC(C)C)ccc1N(C)C1CCOCC1
InChIInChI=1S/C17H28N2O/c1-13(2)18-12-15-5-6-17(14(3)11-15)19(4)16-7-9-20-10-8-16/h5-6,11,13,16,18H,7-10,12H2,1-4H3
InChIKeyFJDYTQQLJLKFCO-UHFFFAOYSA-N
XLogP3.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Related Compounds

N-cyclopentyl-N-ethyl-2-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 63553009
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyloxan-4-amine
CID 107454373
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002
N-cyclopentyl-2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 43281747
N-cyclopropyl-2-methyl-4-[(propan-2-ylamino)methyl]-N-propylaniline
CID 62120321
N-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-N-methylcycloheptanamine
CID 63552456
N,2-dimethyl-4-(methylaminomethyl)-N-(4-methylcyclohexyl)aniline
CID 62122416
N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63711740
4-(bromomethyl)-N-cyclobutyl-N,2-dimethylaniline
CID 107085198
4-(2-aminopropyl)-N-cyclopentyl-N,2-dimethylaniline
CID 63786126
4-(chloromethyl)-N-cyclohexyl-N,2-dimethylaniline
CID 55222027
N-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 81147444

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine?
The IUPAC name of N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine (CID 62121051) is N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine.
What is the SMILES notation for N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine?
The canonical SMILES for N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine is Cc1cc(CNC(C)C)ccc1N(C)C1CCOCC1.
What is the InChIKey of N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine?
The InChIKey is FJDYTQQLJLKFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13(2)18-12-15-5-6-17(14(3)11-15)19(4)16-7-9-20-10-8-16/h5-6,11,13,16,18H,7-10,12H2,1-4H3.
What are the key properties of N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine?
N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine has a molecular weight of 276.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine is sourced from PubChem (CID 62121051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).