N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline

C14H22N2O — CID 834270

IUPACN,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
SMILESCN(C)c1ccc(CNC[C@@H]2CCCO2)cc1
InChIInChI=1S/C14H22N2O/c1-16(2)13-7-5-12(6-8-13)10-15-11-14-4-3-9-17-14/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeySEMLVZRNPBKHTM-AWEZNQCLSA-N
MW234.34 g/mol
LogP2.02
Rot. Bonds5

About N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline

N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline (PubChem CID 834270) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
PubChem CID834270
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC NameN,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
SMILESCN(C)c1ccc(CNC[C@@H]2CCCO2)cc1
InChIInChI=1S/C14H22N2O/c1-16(2)13-7-5-12(6-8-13)10-15-11-14-4-3-9-17-14/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeySEMLVZRNPBKHTM-AWEZNQCLSA-N
XLogP2.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.02
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'}

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Related Compounds

N-methyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
CID 143173982
N,N-dimethyl-3-[(oxolan-2-ylmethylamino)methyl]aniline
CID 54884287
N-[(4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 16807190
4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 54893581
N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 107232896
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
1-(oxolan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine;hydrochloride
CID 6462943
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 54797689
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline (CID 834270) is N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline is CN(C)c1ccc(CNC[C@@H]2CCCO2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline?
The InChIKey is SEMLVZRNPBKHTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H22N2O/c1-16(2)13-7-5-12(6-8-13)10-15-11-14-4-3-9-17-14/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline?
N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline has a molecular weight of 234.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline is sourced from PubChem (CID 834270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).