N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine

C14H22N2O — CID 55189766

IUPACN-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine
SMILESC[C@H](N)c1ccc(N(C)C2CCOCC2)cc1
InChIInChI=1S/C14H22N2O/c1-11(15)12-3-5-13(6-4-12)16(2)14-7-9-17-10-8-14/h3-6,11,14H,7-10,15H2,1-2H3/t11-/m0/s1
InChIKeyDIBLOVLIMDDVMC-NSHDSACASA-N
MW234.34 g/mol
LogP2.32
Rot. Bonds3

About N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine

N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine (PubChem CID 55189766) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine.

Molecular Properties

Compound NameN-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine
PubChem CID55189766
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC NameN-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine
SMILESC[C@H](N)c1ccc(N(C)C2CCOCC2)cc1
InChIInChI=1S/C14H22N2O/c1-11(15)12-3-5-13(6-4-12)16(2)14-7-9-17-10-8-14/h3-6,11,14H,7-10,15H2,1-2H3/t11-/m0/s1
InChIKeyDIBLOVLIMDDVMC-NSHDSACASA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63711877
N-[4-(1-aminoethyl)-2-chlorophenyl]-N-methyloxan-4-amine
CID 55130920
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea
CID 61340045
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
4-(1-aminoethyl)-N-methyl-N-(2-methylcyclohexyl)aniline
CID 55004836
(1S)-1-[4-[cycloheptyl(methyl)amino]phenyl]ethanol
CID 63371082
N-[2-[(1S)-1-aminoethyl]-6-fluorophenyl]-N-methyloxan-4-amine
CID 114058651
N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 71113317
1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 55189063
4-(1-aminoethyl)-N-cyclopropyl-N-(2-methylpropyl)aniline
CID 55001779
N-[2-(2-aminopropyl)phenyl]-N-methyloxan-4-amine
CID 63785331

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine?
The IUPAC name of N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine (CID 55189766) is N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine.
What is the SMILES notation for N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine?
The canonical SMILES for N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine is C[C@H](N)c1ccc(N(C)C2CCOCC2)cc1.
What is the InChIKey of N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine?
The InChIKey is DIBLOVLIMDDVMC-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O/c1-11(15)12-3-5-13(6-4-12)16(2)14-7-9-17-10-8-14/h3-6,11,14H,7-10,15H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine?
N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine has a molecular weight of 234.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine is sourced from PubChem (CID 55189766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).