benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate

C18H22N2O3 — CID 23134052

IUPACbenzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate
SMILESCc1cccc(OCC(C)N(N)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H22N2O3/c1-14-7-6-10-17(11-14)22-12-15(2)20(19)18(21)23-13-16-8-4-3-5-9-16/h3-11,15H,12-13,19H2,1-2H3
InChIKeyFYQBNSZAUDBFDH-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.27
Rot. Bonds6

About benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate

benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate (PubChem CID 23134052) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate
PubChem CID23134052
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Namebenzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate
SMILESCc1cccc(OCC(C)N(N)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H22N2O3/c1-14-7-6-10-17(11-14)22-12-15(2)20(19)18(21)23-13-16-8-4-3-5-9-16/h3-11,15H,12-13,19H2,1-2H3
InChIKeyFYQBNSZAUDBFDH-UHFFFAOYSA-N
XLogP3.27
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-(3-methylphenoxy)propanoic acid
CID 117241645
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
1-(dibenzylamino)-3-(3-methylphenoxy)propan-2-ol
CID 2916434
(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 125487705
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(2S)-2-methyl-3-(3-methylphenoxy)propan-1-amine
CID 93237376
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
[methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate
CID 174511037
benzyl N-amino-N-(3-methoxyphenyl)carbamate
CID 70405892
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-benzyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]urea
CID 110904579
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170

Frequently Asked Questions

What is the IUPAC name of benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate?
The IUPAC name of benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate (CID 23134052) is benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate is Cc1cccc(OCC(C)N(N)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate?
The InChIKey is FYQBNSZAUDBFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-14-7-6-10-17(11-14)22-12-15(2)20(19)18(21)23-13-16-8-4-3-5-9-16/h3-11,15H,12-13,19H2,1-2H3.
What are the key properties of benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate?
benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate has a molecular weight of 314.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-amino-N-[1-(3-methylphenoxy)propan-2-yl]carbamate is sourced from PubChem (CID 23134052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).