2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine

C17H34Br2N2 — CID 141468529

IUPAC2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine
SMILESC=CCN(CCCCCCCC)C(C)(C)C(C)(C)N(Br)Br
InChIInChI=1S/C17H34Br2N2/c1-7-9-10-11-12-13-15-20(14-8-2)16(3,4)17(5,6)21(18)19/h8H,2,7,9-15H2,1,3-6H3
InChIKeyPTZYRNQSDZWQER-UHFFFAOYSA-N
MW426.28 g/mol
LogP6.31
Rot. Bonds12

About 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine

2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine (PubChem CID 141468529) has the molecular formula C17H34Br2N2 and a molecular weight of 426.28 g/mol. Its IUPAC name is 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine.

Molecular Properties

Compound Name2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine
PubChem CID141468529
Molecular FormulaC17H34Br2N2
Molecular Weight426.28 g/mol
Exact Mass424.11
IUPAC Name2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine
SMILESC=CCN(CCCCCCCC)C(C)(C)C(C)(C)N(Br)Br
InChIInChI=1S/C17H34Br2N2/c1-7-9-10-11-12-13-15-20(14-8-2)16(3,4)17(5,6)21(18)19/h8H,2,7,9-15H2,1,3-6H3
InChIKeyPTZYRNQSDZWQER-UHFFFAOYSA-N
XLogP6.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.28
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine with MolForge

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Related Compounds

N,N-bis(prop-2-enyl)undecan-1-amine
CID 10156078
N-methyl-N-prop-2-enylhexadecan-1-amine
CID 100953658
N,N-bis(prop-2-enyl)octadecan-1-amine;hydrochloride
CID 88725807
N-methyl-N-prop-2-enyloctadecan-1-amine;hydrochloride
CID 173181442
N-tert-butyl-N-hexadecylhexadecan-1-amine;hydrochloride
CID 173228720
octadecyl(prop-2-enyl)carbamodithioic acid
CID 132820438
N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride
CID 175193055
1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine
CID 118539128
N,N-dimethylprop-2-en-1-amine;octadecane;hydrochloride
CID 174528085
N,2-dimethyl-N-prop-2-enyltridecan-2-amine
CID 174634472
N,N-bis(prop-2-enyl)hexadecan-1-amine;N-prop-2-enylprop-2-en-1-amine
CID 174680920
N-(2-methylpentan-2-yl)-N-tridecyltridecan-1-amine
CID 139722947

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine?
The IUPAC name of 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine (CID 141468529) is 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine.
What is the SMILES notation for 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine?
The canonical SMILES for 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine is C=CCN(CCCCCCCC)C(C)(C)C(C)(C)N(Br)Br.
What is the InChIKey of 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine?
The InChIKey is PTZYRNQSDZWQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34Br2N2/c1-7-9-10-11-12-13-15-20(14-8-2)16(3,4)17(5,6)21(18)19/h8H,2,7,9-15H2,1,3-6H3.
What are the key properties of 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine?
2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine has a molecular weight of 426.28 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine is sourced from PubChem (CID 141468529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).