1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea

C13H21N3O2 — CID 113460330

IUPAC1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea
SMILESCOc1cc(CN)ccc1NC(=O)NC(C)(C)C
InChIInChI=1S/C13H21N3O2/c1-13(2,3)16-12(17)15-10-6-5-9(8-14)7-11(10)18-4/h5-7H,8,14H2,1-4H3,(H2,15,16,17)
InChIKeyXNUZTNOWIKXQBH-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.07
Rot. Bonds3

About 1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea

1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea (PubChem CID 113460330) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea
PubChem CID113460330
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea
SMILESCOc1cc(CN)ccc1NC(=O)NC(C)(C)C
InChIInChI=1S/C13H21N3O2/c1-13(2,3)16-12(17)15-10-6-5-9(8-14)7-11(10)18-4/h5-7H,8,14H2,1-4H3,(H2,15,16,17)
InChIKeyXNUZTNOWIKXQBH-UHFFFAOYSA-N
XLogP2.07
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(aminomethyl)-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 104848502
4-(aminomethyl)-N-(tert-butylsulfamoyl)-2-methoxyaniline
CID 114804141
3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea
CID 104848503
N-[4-(aminomethyl)-2-methoxyphenyl]-3,5-dihydroxybenzamide
CID 107702112
1-[5-(aminomethyl)-2-methylphenyl]-3-(2-methoxyphenyl)urea
CID 62103048
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide
CID 104848512
N-[4-(aminomethyl)-2-methoxyphenyl]-2-cyclohexylacetamide
CID 104847616
N-[4-(aminomethyl)-2-methoxyphenyl]-3-hydroxy-2-methylbenzamide
CID 104847667
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
N-[5-[(tert-butylcarbamoylamino)methyl]-2-methoxyphenyl]acetamide
CID 110775274
N-[4-(aminomethyl)-2-methoxyphenyl]-4-methylbenzenesulfonamide
CID 104847775

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea?
The IUPAC name of 1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea (CID 113460330) is 1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea?
The canonical SMILES for 1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea is COc1cc(CN)ccc1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea?
The InChIKey is XNUZTNOWIKXQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)16-12(17)15-10-6-5-9(8-14)7-11(10)18-4/h5-7H,8,14H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea?
1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea has a molecular weight of 251.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea is sourced from PubChem (CID 113460330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).