N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine

C14H21BrN2 — CID 60895622

IUPACN'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine
SMILESNCCCCNC1CC(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H21BrN2/c15-13-5-3-11(4-6-13)12-9-14(10-12)17-8-2-1-7-16/h3-6,12,14,17H,1-2,7-10,16H2
InChIKeyDHPPBPRJPBJDOZ-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.02
Rot. Bonds6

About N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine

N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine (PubChem CID 60895622) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine
PubChem CID60895622
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC NameN'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine
SMILESNCCCCNC1CC(c2ccc(Br)cc2)C1
InChIInChI=1S/C14H21BrN2/c15-13-5-3-11(4-6-13)12-9-14(10-12)17-8-2-1-7-16/h3-6,12,14,17H,1-2,7-10,16H2
InChIKeyDHPPBPRJPBJDOZ-UHFFFAOYSA-N
XLogP3.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine?
The IUPAC name of N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine (CID 60895622) is N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine?
The canonical SMILES for N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine is NCCCCNC1CC(c2ccc(Br)cc2)C1.
What is the InChIKey of N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine?
The InChIKey is DHPPBPRJPBJDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c15-13-5-3-11(4-6-13)12-9-14(10-12)17-8-2-1-7-16/h3-6,12,14,17H,1-2,7-10,16H2.
What are the key properties of N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine?
N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine has a molecular weight of 297.24 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-bromophenyl)cyclobutyl]butane-1,4-diamine is sourced from PubChem (CID 60895622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).