1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine

C14H18BrClN2 — CID 106228095

IUPAC1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2/c1-3-5-11(4-2)18-14(9-17)12-7-6-10(15)8-13(12)16/h2,6-8,11,14,18H,3,5,9,17H2,1H3
InChIKeyWRVRWTJXRZMARI-UHFFFAOYSA-N
MW329.67 g/mol
LogP3.49
Rot. Bonds6

About 1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine

1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine (PubChem CID 106228095) has the molecular formula C14H18BrClN2 and a molecular weight of 329.67 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
PubChem CID106228095
Molecular FormulaC14H18BrClN2
Molecular Weight329.67 g/mol
Exact Mass328.03
IUPAC Name1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2/c1-3-5-11(4-2)18-14(9-17)12-7-6-10(15)8-13(12)16/h2,6-8,11,14,18H,3,5,9,17H2,1H3
InChIKeyWRVRWTJXRZMARI-UHFFFAOYSA-N
XLogP3.49
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228356
1-(4-bromo-2-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228390
1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 114161092
1-(4-bromo-2-chlorophenyl)-N-ethylbutan-1-amine
CID 114981819
1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228115
N-hex-1-yn-3-yl-1-(4-methyl-3-pyridinyl)ethane-1,2-diamine
CID 114161073
1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228296
N-[1-(4-bromo-2-chlorophenyl)ethyl]hexan-3-amine
CID 82773338
1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228522
1-(2,3-dimethoxyphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228264
(1R)-1-(4-bromo-2-chlorophenyl)pentan-1-amine;hydrochloride
CID 171204059
1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228052

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine (CID 106228095) is 1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine is C#CC(CCC)NC(CN)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The InChIKey is WRVRWTJXRZMARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2/c1-3-5-11(4-2)18-14(9-17)12-7-6-10(15)8-13(12)16/h2,6-8,11,14,18H,3,5,9,17H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine has a molecular weight of 329.67 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine is sourced from PubChem (CID 106228095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).