N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine

C14H23BrN2 — CID 91970638

IUPACN-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine
SMILESCC(C)(C)NCCCNCc1cccc(Br)c1
InChIInChI=1S/C14H23BrN2/c1-14(2,3)17-9-5-8-16-11-12-6-4-7-13(15)10-12/h4,6-7,10,16-17H,5,8-9,11H2,1-3H3
InChIKeyAHAZFMYWCXMHOO-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.32
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine

N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine (PubChem CID 91970638) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine
PubChem CID91970638
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC NameN-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine
SMILESCC(C)(C)NCCCNCc1cccc(Br)c1
InChIInChI=1S/C14H23BrN2/c1-14(2,3)17-9-5-8-16-11-12-6-4-7-13(15)10-12/h4,6-7,10,16-17H,5,8-9,11H2,1-3H3
InChIKeyAHAZFMYWCXMHOO-UHFFFAOYSA-N
XLogP3.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.32
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-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine (CID 91970638) is N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine is CC(C)(C)NCCCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine?
The InChIKey is AHAZFMYWCXMHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-14(2,3)17-9-5-8-16-11-12-6-4-7-13(15)10-12/h4,6-7,10,16-17H,5,8-9,11H2,1-3H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine?
N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine has a molecular weight of 299.26 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N'-tert-butylpropane-1,3-diamine is sourced from PubChem (CID 91970638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).