1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C13H17BrN2O2 — CID 111618834

IUPAC1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESO=C(NCc1ccc(Br)cc1)NCC1(CO)CC1
InChIInChI=1S/C13H17BrN2O2/c14-11-3-1-10(2-4-11)7-15-12(18)16-8-13(9-17)5-6-13/h1-4,17H,5-9H2,(H2,15,16,18)
InChIKeyFYWFWUDBZDBXFA-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.02
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 111618834) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID111618834
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESO=C(NCc1ccc(Br)cc1)NCC1(CO)CC1
InChIInChI=1S/C13H17BrN2O2/c14-11-3-1-10(2-4-11)7-15-12(18)16-8-13(9-17)5-6-13/h1-4,17H,5-9H2,(H2,15,16,18)
InChIKeyFYWFWUDBZDBXFA-UHFFFAOYSA-N
XLogP2.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
[1-[[(4-bromophenyl)methylamino]methyl]cyclobutyl]methanol
CID 115246905
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 111618470
1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 111106655
1-(4-bromophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]cyclopropane-1-carboxamide
CID 115362333
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(4-imidazol-1-ylphenyl)methyl]urea
CID 111618688
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
CID 117235576
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
CID 108899482
1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235629
2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
CID 108899454

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 111618834) is 1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is O=C(NCc1ccc(Br)cc1)NCC1(CO)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is FYWFWUDBZDBXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-11-3-1-10(2-4-11)7-15-12(18)16-8-13(9-17)5-6-13/h1-4,17H,5-9H2,(H2,15,16,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 313.19 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 111618834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).