N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine

C12H27BrN2 — CID 107914108

IUPACN-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCCCCCBr
InChIInChI=1S/C12H27BrN2/c1-3-15(4-2)12-11-14-10-8-6-5-7-9-13/h14H,3-12H2,1-2H3
InChIKeyPVPKZRVPDQISHB-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.87
Rot. Bonds11

About N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine

N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine (PubChem CID 107914108) has the molecular formula C12H27BrN2 and a molecular weight of 279.27 g/mol. Its IUPAC name is N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine
PubChem CID107914108
Molecular FormulaC12H27BrN2
Molecular Weight279.27 g/mol
Exact Mass278.14
IUPAC NameN-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCCCCCBr
InChIInChI=1S/C12H27BrN2/c1-3-15(4-2)12-11-14-10-8-6-5-7-9-13/h14H,3-12H2,1-2H3
InChIKeyPVPKZRVPDQISHB-UHFFFAOYSA-N
XLogP2.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-docosyl-N',N'-diethylethane-1,2-diamine
CID 154021468
N-[5-(diethylamino)pentyl]-N',N'-diethylpentane-1,5-diamine
CID 23131522
6-bromo-N-pentylhexan-1-amine
CID 107844161
5-bromo-N-pentylpentan-1-amine
CID 107320303
N-(5-bromopentyl)octan-1-amine
CID 107320236
N-decyl-N',N'-diethyloctane-1,8-diamine
CID 54513384
5-bromo-N-ethylpentan-1-amine
CID 104505485
N',N'-diethyl-N-hex-5-ynylethane-1,2-diamine
CID 106211426
1,5-dibromopentane;N,N-diethylethanamine
CID 174758884
N',N'-diethyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
CID 28615454
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
5-[2-(diethylamino)ethylamino]-N'-hydroxypentanimidamide
CID 77026354

Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine (CID 107914108) is N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCCCCCCBr.
What is the InChIKey of N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is PVPKZRVPDQISHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27BrN2/c1-3-15(4-2)12-11-14-10-8-6-5-7-9-13/h14H,3-12H2,1-2H3.
What are the key properties of N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine?
N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 279.27 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 107914108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).