N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine

C14H25BrN4 — CID 134855965

IUPACN'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine
SMILESNCCCNCCNCCCNc1cccc(Br)c1
InChIInChI=1S/C14H25BrN4/c15-13-4-1-5-14(12-13)19-9-3-8-18-11-10-17-7-2-6-16/h1,4-5,12,17-19H,2-3,6-11,16H2
InChIKeyKFEDOLIXRQORRH-UHFFFAOYSA-N
MW329.29 g/mol
LogP1.78
Rot. Bonds11

About N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine

N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine (PubChem CID 134855965) has the molecular formula C14H25BrN4 and a molecular weight of 329.29 g/mol. Its IUPAC name is N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine
PubChem CID134855965
Molecular FormulaC14H25BrN4
Molecular Weight329.29 g/mol
Exact Mass328.13
IUPAC NameN'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine
SMILESNCCCNCCNCCCNc1cccc(Br)c1
InChIInChI=1S/C14H25BrN4/c15-13-4-1-5-14(12-13)19-9-3-8-18-11-10-17-7-2-6-16/h1,4-5,12,17-19H,2-3,6-11,16H2
InChIKeyKFEDOLIXRQORRH-UHFFFAOYSA-N
XLogP1.78
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine?
The IUPAC name of N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine (CID 134855965) is N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine is NCCCNCCNCCCNc1cccc(Br)c1.
What is the InChIKey of N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine?
The InChIKey is KFEDOLIXRQORRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN4/c15-13-4-1-5-14(12-13)19-9-3-8-18-11-10-17-7-2-6-16/h1,4-5,12,17-19H,2-3,6-11,16H2.
What are the key properties of N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine?
N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine has a molecular weight of 329.29 g/mol, XLogP of 1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(3-bromoanilino)propylamino]ethyl]propane-1,3-diamine is sourced from PubChem (CID 134855965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).