1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea

C12H16FN3O — CID 113313693

IUPAC1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea
SMILESNCC1(CNC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C12H16FN3O/c13-9-1-3-10(4-2-9)16-11(17)15-8-12(7-14)5-6-12/h1-4H,5-8,14H2,(H2,15,16,17)
InChIKeyHTKZWGXRKCYYNS-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.69
Rot. Bonds4

About 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea

1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea (PubChem CID 113313693) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea
PubChem CID113313693
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea
SMILESNCC1(CNC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C12H16FN3O/c13-9-1-3-10(4-2-9)16-11(17)15-8-12(7-14)5-6-12/h1-4H,5-8,14H2,(H2,15,16,17)
InChIKeyHTKZWGXRKCYYNS-UHFFFAOYSA-N
XLogP1.69
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 115456909
1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea
CID 114100683
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(2,5-difluorophenyl)acetamide
CID 115271338
1-(4-fluorophenyl)-3-[(1-hydroxy-4-methylcyclohexyl)methyl]urea
CID 65121668
1-(3-amino-2-methylpropyl)-3-(4-fluorophenyl)urea
CID 62665920
1-(4-fluorophenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 62521940
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214424
1-(3-fluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683138
1-[(4-aminocyclohexyl)methyl]-3-(4-fluorophenyl)urea
CID 106125333
N-[[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]methyl]propanamide
CID 156825130
1-(4-fluorophenyl)-3-(2-methylpropyl)urea
CID 17390126

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea (CID 113313693) is 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea is NCC1(CNC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea?
The InChIKey is HTKZWGXRKCYYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-9-1-3-10(4-2-9)16-11(17)15-8-12(7-14)5-6-12/h1-4H,5-8,14H2,(H2,15,16,17).
What are the key properties of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea?
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea has a molecular weight of 237.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 113313693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).