N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine

C13H18NO3- — CID 100917658

IUPACN-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine
SMILESCC1(C)OC[C@H](CN([O-])Cc2ccccc2)O1
InChIInChI=1S/C13H18NO3/c1-13(2)16-10-12(17-13)9-14(15)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/q-1/t12-/m0/s1
InChIKeyDDKLIKSCCDEGHS-LBPRGKRZSA-N
MW236.29 g/mol
LogP2.14
Rot. Bonds4

About N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine

N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine (PubChem CID 100917658) has the molecular formula C13H18NO3- and a molecular weight of 236.29 g/mol. Its IUPAC name is N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine.

Molecular Properties

Compound NameN-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine
PubChem CID100917658
Molecular FormulaC13H18NO3-
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC NameN-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine
SMILESCC1(C)OC[C@H](CN([O-])Cc2ccccc2)O1
InChIInChI=1S/C13H18NO3/c1-13(2)16-10-12(17-13)9-14(15)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/q-1/t12-/m0/s1
InChIKeyDDKLIKSCCDEGHS-LBPRGKRZSA-N
XLogP2.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
(2R)-N,N-dibenzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-amine
CID 155444946
N-benzyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,3-dimethylbutanamide
CID 70506294
1-[benzyl(methyl)amino]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-2-ol
CID 59601516
2,2-dimethyl-4-[2-(4-phenylphenyl)ethyl]-1,3-dioxolane
CID 177308908
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine;N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 158740131
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
(4S)-4-[(1-benzylsulfonylcyclopropyl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 157116282
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 42642786
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl-triphenylphosphanium bromide
CID 11059758
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
(1S,2R)-N,N-dibenzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-amine
CID 102426126

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine?
The IUPAC name of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine (CID 100917658) is N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine.
What is the SMILES notation for N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine?
The canonical SMILES for N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine is CC1(C)OC[C@H](CN([O-])Cc2ccccc2)O1.
What is the InChIKey of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine?
The InChIKey is DDKLIKSCCDEGHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18NO3/c1-13(2)16-10-12(17-13)9-14(15)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/q-1/t12-/m0/s1.
What are the key properties of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine?
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine has a molecular weight of 236.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine is sourced from PubChem (CID 100917658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).