N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide

C13H18BrCl2N3 — CID 166242003

IUPACN-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
SMILESBr.Clc1cc(Cl)cc(CCNC2=NCCCCN2)c1
InChIInChI=1S/C13H17Cl2N3.BrH/c14-11-7-10(8-12(15)9-11)3-6-18-13-16-4-1-2-5-17-13;/h7-9H,1-6H2,(H2,16,17,18);1H
InChIKeyPLMHSQSRHGPYKV-UHFFFAOYSA-N
MW367.12 g/mol
LogP3.44
Rot. Bonds3

About N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide

N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide (PubChem CID 166242003) has the molecular formula C13H18BrCl2N3 and a molecular weight of 367.12 g/mol. Its IUPAC name is N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide.

Molecular Properties

Compound NameN-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
PubChem CID166242003
Molecular FormulaC13H18BrCl2N3
Molecular Weight367.12 g/mol
Exact Mass365.01
IUPAC NameN-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
SMILESBr.Clc1cc(Cl)cc(CCNC2=NCCCCN2)c1
InChIInChI=1S/C13H17Cl2N3.BrH/c14-11-7-10(8-12(15)9-11)3-6-18-13-16-4-1-2-5-17-13;/h7-9H,1-6H2,(H2,16,17,18);1H
InChIKeyPLMHSQSRHGPYKV-UHFFFAOYSA-N
XLogP3.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide?
The IUPAC name of N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide (CID 166242003) is N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide.
What is the SMILES notation for N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide?
The canonical SMILES for N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide is Br.Clc1cc(Cl)cc(CCNC2=NCCCCN2)c1.
What is the InChIKey of N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide?
The InChIKey is PLMHSQSRHGPYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3.BrH/c14-11-7-10(8-12(15)9-11)3-6-18-13-16-4-1-2-5-17-13;/h7-9H,1-6H2,(H2,16,17,18);1H.
What are the key properties of N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide?
N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide has a molecular weight of 367.12 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide is sourced from PubChem (CID 166242003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).