1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride

C14H14BrCl2N3O2 — CID 45263183

IUPAC1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride
SMILESCl.NCc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIInChI=1S/C14H13BrClN3O2.ClH/c15-9-3-1-2-4-11(9)18-14(21)19-12-6-5-10(16)8(7-17)13(12)20;/h1-6,20H,7,17H2,(H2,18,19,21);1H
InChIKeyRRTPXQMDDQMPQL-UHFFFAOYSA-N
MW407.10 g/mol
LogP4.33
Rot. Bonds3

About 1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride

1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride (PubChem CID 45263183) has the molecular formula C14H14BrCl2N3O2 and a molecular weight of 407.10 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride
PubChem CID45263183
Molecular FormulaC14H14BrCl2N3O2
Molecular Weight407.10 g/mol
Exact Mass404.96
IUPAC Name1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride
SMILESCl.NCc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIInChI=1S/C14H13BrClN3O2.ClH/c15-9-3-1-2-4-11(9)18-14(21)19-12-6-5-10(16)8(7-17)13(12)20;/h1-6,20H,7,17H2,(H2,18,19,21);1H
InChIKeyRRTPXQMDDQMPQL-UHFFFAOYSA-N
XLogP4.33
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-3-(3,5-dichloro-2-hydroxyphenyl)urea
CID 21184650
1-(2-bromophenyl)-3-(2,6-dichlorophenyl)urea
CID 108868832
2-[4-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl]acetic acid
CID 23512395
1-(2-bromophenyl)-3-(3-chloro-4-cyano-2-hydroxyphenyl)urea
CID 11245544
3-[(2-bromophenyl)carbamoylamino]-2-hydroxybenzamide
CID 10383212
1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea
CID 18373493
4-[(2-bromophenyl)carbamoylamino]-2-chlorobenzoic acid
CID 61398747
1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride
CID 18373515
1-(3-aminopropyl)-3-(2-bromophenyl)urea
CID 117235774
2-[2-(aminomethyl)phenyl]-N-(3-bromo-2-hydroxyphenyl)acetamide
CID 81499893
(2-bromophenyl)carbamic acid
CID 15021878
1-(2-bromophenyl)-3-(4-fluoro-2-hydroxyphenyl)urea
CID 22011338

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride (CID 45263183) is 1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride is Cl.NCc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O.
What is the InChIKey of 1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride?
The InChIKey is RRTPXQMDDQMPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3O2.ClH/c15-9-3-1-2-4-11(9)18-14(21)19-12-6-5-10(16)8(7-17)13(12)20;/h1-6,20H,7,17H2,(H2,18,19,21);1H.
What are the key properties of 1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride?
1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride has a molecular weight of 407.10 g/mol, XLogP of 4.33, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride is sourced from PubChem (CID 45263183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).