3-N-benzyl-1-N-bromobutane-1,3-diamine

C11H17BrN2 — CID 123611017

IUPAC3-N-benzyl-1-N-bromobutane-1,3-diamine
SMILESCC(CCNBr)NCc1ccccc1
InChIInChI=1S/C11H17BrN2/c1-10(7-8-14-12)13-9-11-5-3-2-4-6-11/h2-6,10,13-14H,7-9H2,1H3
InChIKeyQXCRMIRKBMNLKT-UHFFFAOYSA-N
MW257.17 g/mol
LogP2.45
Rot. Bonds6

About 3-N-benzyl-1-N-bromobutane-1,3-diamine

3-N-benzyl-1-N-bromobutane-1,3-diamine (PubChem CID 123611017) has the molecular formula C11H17BrN2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 3-N-benzyl-1-N-bromobutane-1,3-diamine.

Molecular Properties

Compound Name3-N-benzyl-1-N-bromobutane-1,3-diamine
PubChem CID123611017
Molecular FormulaC11H17BrN2
Molecular Weight257.17 g/mol
Exact Mass256.06
IUPAC Name3-N-benzyl-1-N-bromobutane-1,3-diamine
SMILESCC(CCNBr)NCc1ccccc1
InChIInChI=1S/C11H17BrN2/c1-10(7-8-14-12)13-9-11-5-3-2-4-6-11/h2-6,10,13-14H,7-9H2,1H3
InChIKeyQXCRMIRKBMNLKT-UHFFFAOYSA-N
XLogP2.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 97107585
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N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
N-benzyl-4,4-dichlorobutan-2-amine
CID 162493357
4-phenyl-N-(pyridin-4-ylmethyl)butan-2-amine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-1-N-bromobutane-1,3-diamine?
The IUPAC name of 3-N-benzyl-1-N-bromobutane-1,3-diamine (CID 123611017) is 3-N-benzyl-1-N-bromobutane-1,3-diamine.
What is the SMILES notation for 3-N-benzyl-1-N-bromobutane-1,3-diamine?
The canonical SMILES for 3-N-benzyl-1-N-bromobutane-1,3-diamine is CC(CCNBr)NCc1ccccc1.
What is the InChIKey of 3-N-benzyl-1-N-bromobutane-1,3-diamine?
The InChIKey is QXCRMIRKBMNLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-10(7-8-14-12)13-9-11-5-3-2-4-6-11/h2-6,10,13-14H,7-9H2,1H3.
What are the key properties of 3-N-benzyl-1-N-bromobutane-1,3-diamine?
3-N-benzyl-1-N-bromobutane-1,3-diamine has a molecular weight of 257.17 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-1-N-bromobutane-1,3-diamine is sourced from PubChem (CID 123611017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).