1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea

C16H27N3O — CID 83147014

IUPAC1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea
SMILESCC(N)c1cccc(NC(=O)NCC(C)C(C)(C)C)c1
InChIInChI=1S/C16H27N3O/c1-11(16(3,4)5)10-18-15(20)19-14-8-6-7-13(9-14)12(2)17/h6-9,11-12H,10,17H2,1-5H3,(H2,18,19,20)
InChIKeyBIIXFUVJRYUJAP-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.51
Rot. Bonds4

About 1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea

1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea (PubChem CID 83147014) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea
PubChem CID83147014
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea
SMILESCC(N)c1cccc(NC(=O)NCC(C)C(C)(C)C)c1
InChIInChI=1S/C16H27N3O/c1-11(16(3,4)5)10-18-15(20)19-14-8-6-7-13(9-14)12(2)17/h6-9,11-12H,10,17H2,1-5H3,(H2,18,19,20)
InChIKeyBIIXFUVJRYUJAP-UHFFFAOYSA-N
XLogP3.51
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid
CID 83144469
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
2-[[3-(1-aminoethyl)phenyl]carbamoylamino]-N-propan-2-ylacetamide
CID 61341683
1-[3-(1-aminoethyl)phenyl]-3-(2-methoxyethyl)urea
CID 61340896
1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340525
methyl 3-[[3-(1-aminoethyl)phenyl]carbamoylamino]propanoate
CID 61341694
1-[3-(1-aminoethyl)phenyl]-3-(3-cyclopentylpropyl)urea
CID 106014699
1-[3-(1-aminoethyl)phenyl]-3-(4-methylpentan-2-yl)urea
CID 61341307
1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
CID 61471630
1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64524162
1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 63309337
1-[3-(1-aminoethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 61339652

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea (CID 83147014) is 1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea is CC(N)c1cccc(NC(=O)NCC(C)C(C)(C)C)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea?
The InChIKey is BIIXFUVJRYUJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-11(16(3,4)5)10-18-15(20)19-14-8-6-7-13(9-14)12(2)17/h6-9,11-12H,10,17H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea?
1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea has a molecular weight of 277.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea is sourced from PubChem (CID 83147014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).