4-bromobutane-1,3-diamine

C4H11BrN2 — CID 12531074

IUPAC4-bromobutane-1,3-diamine
SMILESNCCC(N)CBr
InChIInChI=1S/C4H11BrN2/c5-3-4(7)1-2-6/h4H,1-3,6-7H2
InChIKeyGXPBHLANDLOOHV-UHFFFAOYSA-N
MW167.05 g/mol
LogP0.06
Rot. Bonds3

About 4-bromobutane-1,3-diamine

4-bromobutane-1,3-diamine (PubChem CID 12531074) has the molecular formula C4H11BrN2 and a molecular weight of 167.05 g/mol. Its IUPAC name is 4-bromobutane-1,3-diamine.

Molecular Properties

Compound Name4-bromobutane-1,3-diamine
PubChem CID12531074
Molecular FormulaC4H11BrN2
Molecular Weight167.05 g/mol
Exact Mass166.01
IUPAC Name4-bromobutane-1,3-diamine
SMILESNCCC(N)CBr
InChIInChI=1S/C4H11BrN2/c5-3-4(7)1-2-6/h4H,1-3,6-7H2
InChIKeyGXPBHLANDLOOHV-UHFFFAOYSA-N
XLogP0.06
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.05
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octane-1,3,6,8-tetramine
CID 18680656
ethane;(5R)-heptane-1,3,5,7-tetramine
CID 142330050
1-N,1-N-bis(2-aminoethyl)butane-1,2,4-triamine
CID 87276093
3,5-diaminopentan-1-ol;hydrobromide
CID 175509083
heptane-1,3,5-triamine
CID 89360326
azane;butane-1,3-diamine;pentane-1,3-diamine
CID 174966617
azane;3,5-diaminopentanoic acid
CID 173202896
1,3-diaminopropan-1-ol
CID 10419133
5-dimethoxysilylpentane-1,3-diamine
CID 123921736
3,5-diaminopentane-1-sulfonic acid
CID 87163288
5-[2-(3,5-diaminopentoxy)propan-2-yloxy]pentane-1,3-diamine
CID 178166469
1-N-(2-aminoethyl)-1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine
CID 153410752

Frequently Asked Questions

What is the IUPAC name of 4-bromobutane-1,3-diamine?
The IUPAC name of 4-bromobutane-1,3-diamine (CID 12531074) is 4-bromobutane-1,3-diamine.
What is the SMILES notation for 4-bromobutane-1,3-diamine?
The canonical SMILES for 4-bromobutane-1,3-diamine is NCCC(N)CBr.
What is the InChIKey of 4-bromobutane-1,3-diamine?
The InChIKey is GXPBHLANDLOOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11BrN2/c5-3-4(7)1-2-6/h4H,1-3,6-7H2.
What are the key properties of 4-bromobutane-1,3-diamine?
4-bromobutane-1,3-diamine has a molecular weight of 167.05 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutane-1,3-diamine is sourced from PubChem (CID 12531074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).