N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine

C20H27N3O — CID 166873384

IUPACN-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine
SMILESNC[C@@H]1C[C@@H](CN(O)Cc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C20H27N3O/c21-12-20-11-19(14-22(20)13-17-7-3-1-4-8-17)16-23(24)15-18-9-5-2-6-10-18/h1-10,19-20,24H,11-16,21H2/t19-,20+/m1/s1
InChIKeyZXYMJZIYXQRLJM-UXHICEINSA-N
MW325.46 g/mol
LogP2.73
Rot. Bonds7

About N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine

N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine (PubChem CID 166873384) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine.

Molecular Properties

Compound NameN-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine
PubChem CID166873384
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC NameN-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine
SMILESNC[C@@H]1C[C@@H](CN(O)Cc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C20H27N3O/c21-12-20-11-19(14-22(20)13-17-7-3-1-4-8-17)16-23(24)15-18-9-5-2-6-10-18/h1-10,19-20,24H,11-16,21H2/t19-,20+/m1/s1
InChIKeyZXYMJZIYXQRLJM-UXHICEINSA-N
XLogP2.73
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol
CID 166873149
2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid
CID 135324489
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
cyclohexane;N,N-dibenzylhydroxylamine
CID 19709160
[(2R,4S)-1-benzyl-4-methylpyrrolidin-2-yl]methanol
CID 23248612
[(2S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-2-yl]methanamine
CID 90065591
(5-benzyl-1-methylpyrrolidin-3-yl)methanamine
CID 83855321
(3R,5R)-1-benzyl-5-(methoxymethyl)pyrrolidin-3-ol
CID 14117026
4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505171
(2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol
CID 11394671
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine?
The IUPAC name of N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine (CID 166873384) is N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine.
What is the SMILES notation for N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine?
The canonical SMILES for N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine is NC[C@@H]1C[C@@H](CN(O)Cc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine?
The InChIKey is ZXYMJZIYXQRLJM-UXHICEINSA-N. The full InChI is InChI=1S/C20H27N3O/c21-12-20-11-19(14-22(20)13-17-7-3-1-4-8-17)16-23(24)15-18-9-5-2-6-10-18/h1-10,19-20,24H,11-16,21H2/t19-,20+/m1/s1.
What are the key properties of N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine?
N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine has a molecular weight of 325.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine is sourced from PubChem (CID 166873384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).