4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride

C14H19BrClN5 — CID 15945215

IUPAC4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCCCC2)N=C(Nc2ccc(Br)cc2)N1
InChIInChI=1S/C14H18BrN5.ClH/c15-10-4-6-11(7-5-10)17-13-18-12(16)19-14(20-13)8-2-1-3-9-14;/h4-7H,1-3,8-9H2,(H4,16,17,18,19,20);1H
InChIKeyMVFDVXAZPYWSDP-UHFFFAOYSA-N
MW372.70 g/mol
LogP3.22
Rot. Bonds1

About 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride

4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride (PubChem CID 15945215) has the molecular formula C14H19BrClN5 and a molecular weight of 372.70 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride
PubChem CID15945215
Molecular FormulaC14H19BrClN5
Molecular Weight372.70 g/mol
Exact Mass371.05
IUPAC Name4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCCCC2)N=C(Nc2ccc(Br)cc2)N1
InChIInChI=1S/C14H18BrN5.ClH/c15-10-4-6-11(7-5-10)17-13-18-12(16)19-14(20-13)8-2-1-3-9-14;/h4-7H,1-3,8-9H2,(H4,16,17,18,19,20);1H
InChIKeyMVFDVXAZPYWSDP-UHFFFAOYSA-N
XLogP3.22
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.70
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride (CID 15945215) is 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride is Cl.NC1=NC2(CCCCC2)N=C(Nc2ccc(Br)cc2)N1.
What is the InChIKey of 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride?
The InChIKey is MVFDVXAZPYWSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5.ClH/c15-10-4-6-11(7-5-10)17-13-18-12(16)19-14(20-13)8-2-1-3-9-14;/h4-7H,1-3,8-9H2,(H4,16,17,18,19,20);1H.
What are the key properties of 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride?
4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride has a molecular weight of 372.70 g/mol, XLogP of 3.22, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 15945215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).