1-(2-amino-1-phenylethyl)-3-tert-butylurea

C13H21N3O — CID 63767118

IUPAC1-(2-amino-1-phenylethyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NC(CN)c1ccccc1
InChIInChI=1S/C13H21N3O/c1-13(2,3)16-12(17)15-11(9-14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3,(H2,15,16,17)
InChIKeyDSSWTBCOEJRUER-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.78
Rot. Bonds3

About 1-(2-amino-1-phenylethyl)-3-tert-butylurea

1-(2-amino-1-phenylethyl)-3-tert-butylurea (PubChem CID 63767118) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(2-amino-1-phenylethyl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(2-amino-1-phenylethyl)-3-tert-butylurea
PubChem CID63767118
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(2-amino-1-phenylethyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NC(CN)c1ccccc1
InChIInChI=1S/C13H21N3O/c1-13(2,3)16-12(17)15-11(9-14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3,(H2,15,16,17)
InChIKeyDSSWTBCOEJRUER-UHFFFAOYSA-N
XLogP1.78
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(tert-butylcarbamoylamino)-3-phenylpropanoic acid
CID 28785757
(2-amino-1-phenylethyl)carbamic acid
CID 66600321
methyl 2-(tert-butylcarbamoylamino)-2-phenylacetate
CID 62115093
1-(2-amino-1-phenylethyl)-3-(2-methoxyphenyl)urea
CID 63767864
N-(2-amino-1-phenylethyl)-2-methoxy-2-phenylacetamide
CID 63755766
N-(3-methylpentan-3-yl)-1-phenylethane-1,2-diamine
CID 146442812
(2R)-N-(tert-butylcarbamoyl)-2-[[(1S)-1,2-diphenylethyl]amino]propanamide
CID 51925594
3-amino-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 115426736
N-(2-amino-1-phenylethyl)-2-hydroxybenzamide
CID 55242924
N-(2-amino-1-phenylethyl)-2-ethoxyacetamide
CID 63755765
[(1S)-2-amino-1-phenylethyl]thiourea
CID 158438766
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1-phenylethyl)-3-tert-butylurea?
The IUPAC name of 1-(2-amino-1-phenylethyl)-3-tert-butylurea (CID 63767118) is 1-(2-amino-1-phenylethyl)-3-tert-butylurea.
What is the SMILES notation for 1-(2-amino-1-phenylethyl)-3-tert-butylurea?
The canonical SMILES for 1-(2-amino-1-phenylethyl)-3-tert-butylurea is CC(C)(C)NC(=O)NC(CN)c1ccccc1.
What is the InChIKey of 1-(2-amino-1-phenylethyl)-3-tert-butylurea?
The InChIKey is DSSWTBCOEJRUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,3)16-12(17)15-11(9-14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-amino-1-phenylethyl)-3-tert-butylurea?
1-(2-amino-1-phenylethyl)-3-tert-butylurea has a molecular weight of 235.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1-phenylethyl)-3-tert-butylurea is sourced from PubChem (CID 63767118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).