2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine

C15H25BrN2 — CID 113408514

IUPAC2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NCCc1cccc(Br)c1
InChIInChI=1S/C15H25BrN2/c1-4-18(5-2)12-13(3)17-10-9-14-7-6-8-15(16)11-14/h6-8,11,13,17H,4-5,9-10,12H2,1-3H3
InChIKeyQMECMCGPLMUBMF-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.31
Rot. Bonds8

About 2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine

2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine (PubChem CID 113408514) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine
PubChem CID113408514
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC Name2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NCCc1cccc(Br)c1
InChIInChI=1S/C15H25BrN2/c1-4-18(5-2)12-13(3)17-10-9-14-7-6-8-15(16)11-14/h6-8,11,13,17H,4-5,9-10,12H2,1-3H3
InChIKeyQMECMCGPLMUBMF-UHFFFAOYSA-N
XLogP3.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[(3-bromophenyl)methyl]butan-2-amine
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N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride
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N-[2-(3-bromophenyl)ethyl]hydroxylamine
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3-(3-bromophenyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
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N'-[(3-bromophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 782623
(2S)-N-[2-(3-fluorophenyl)ethyl]butan-2-amine
CID 93246045
N-[(3-bromophenyl)methyl]pentan-2-amine
CID 43177710
N-[2-(3-fluorophenyl)ethyl]butan-2-amine
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1-N,1-N-diethyl-2-N-(4-thiophen-2-ylbutyl)propane-1,2-diamine
CID 113408512

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine?
The IUPAC name of 2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine (CID 113408514) is 2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine is CCN(CC)CC(C)NCCc1cccc(Br)c1.
What is the InChIKey of 2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine?
The InChIKey is QMECMCGPLMUBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2/c1-4-18(5-2)12-13(3)17-10-9-14-7-6-8-15(16)11-14/h6-8,11,13,17H,4-5,9-10,12H2,1-3H3.
What are the key properties of 2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine?
2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine has a molecular weight of 313.28 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-bromophenyl)ethyl]-1-N,1-N-diethylpropane-1,2-diamine is sourced from PubChem (CID 113408514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).