1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea

C15H14BrN7O — CID 174567026

IUPAC1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
SMILESNCc1ccc(N(C(N)=O)c2ccc(Br)cc2-c2nn[nH]n2)cc1
InChIInChI=1S/C15H14BrN7O/c16-10-3-6-13(12(7-10)14-19-21-22-20-14)23(15(18)24)11-4-1-9(8-17)2-5-11/h1-7H,8,17H2,(H2,18,24)(H,19,20,21,22)
InChIKeyQUPCXMVCPRBMQA-UHFFFAOYSA-N
MW388.23 g/mol
LogP2.30
Rot. Bonds4

About 1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea

1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 174567026) has the molecular formula C15H14BrN7O and a molecular weight of 388.23 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID174567026
Molecular FormulaC15H14BrN7O
Molecular Weight388.23 g/mol
Exact Mass387.04
IUPAC Name1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
SMILESNCc1ccc(N(C(N)=O)c2ccc(Br)cc2-c2nn[nH]n2)cc1
InChIInChI=1S/C15H14BrN7O/c16-10-3-6-13(12(7-10)14-19-21-22-20-14)23(15(18)24)11-4-1-9(8-17)2-5-11/h1-7H,8,17H2,(H2,18,24)(H,19,20,21,22)
InChIKeyQUPCXMVCPRBMQA-UHFFFAOYSA-N
XLogP2.30
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea (CID 174567026) is 1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea is NCc1ccc(N(C(N)=O)c2ccc(Br)cc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is QUPCXMVCPRBMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN7O/c16-10-3-6-13(12(7-10)14-19-21-22-20-14)23(15(18)24)11-4-1-9(8-17)2-5-11/h1-7H,8,17H2,(H2,18,24)(H,19,20,21,22).
What are the key properties of 1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea?
1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 388.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 174567026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).