N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine

C13H21BrN2 — CID 170695990

IUPACN'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine
SMILESCCC(c1cccc(Br)c1)N(CC)CCN
InChIInChI=1S/C13H21BrN2/c1-3-13(16(4-2)9-8-15)11-6-5-7-12(14)10-11/h5-7,10,13H,3-4,8-9,15H2,1-2H3
InChIKeyKNIQPVSRLIHBTR-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.18
Rot. Bonds6

About N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine

N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine (PubChem CID 170695990) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine
PubChem CID170695990
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC NameN'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine
SMILESCCC(c1cccc(Br)c1)N(CC)CCN
InChIInChI=1S/C13H21BrN2/c1-3-13(16(4-2)9-8-15)11-6-5-7-12(14)10-11/h5-7,10,13H,3-4,8-9,15H2,1-2H3
InChIKeyKNIQPVSRLIHBTR-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Bretylium
CID 2431
1-(4-Bromophenyl)ethylamine
CID 91175
1-(2-(2-Bromophenyl)-1-phenylethyl)piperazine
CID 44414750
3-Bromoamphetamine
CID 15061891
(R)-4-bromo-alpha-methylbenzylamine
CID 853000
1-[(2-Bromophenyl)methyl]-4-methylpiperazine
CID 763870
(2-Amino-1-phenylethyl)dimethylamine
CID 241652
Benzenemethanamine, 3-bromo-N-methyl-
CID 457588
Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
1-[(4-Bromophenyl)methyl]piperazine
CID 876494
(2-Bromobenzyl)[2-(diethylamino)ethyl]ethylamine
CID 2053516
(4-Bromobenzyl)[2-(diethylamino)ethyl]methylamine
CID 784059

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine?
The IUPAC name of N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine (CID 170695990) is N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine?
The canonical SMILES for N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine is CCC(c1cccc(Br)c1)N(CC)CCN.
What is the InChIKey of N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine?
The InChIKey is KNIQPVSRLIHBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-3-13(16(4-2)9-8-15)11-6-5-7-12(14)10-11/h5-7,10,13H,3-4,8-9,15H2,1-2H3.
What are the key properties of N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine?
N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine has a molecular weight of 285.23 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-bromophenyl)propyl]-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 170695990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).